 Entering Gaussian System, Link 0=g09
 Input=val_RR_Cis_Neu_CuCl_H2O.com
 Output=val_RR_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-14647.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     14649.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jun 28 09:29:49 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------
 Val_RR_Cis_Neu_CuCl_H2O
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.82094  -0.91968  -0.08699 
 C                    -4.17244  -0.60722  -0.76293 
 C                    -5.36147  -1.20929  -0.02244 
 H                    -5.21793  -2.27093   0.15612 
 H                    -6.25623  -1.09122  -0.62521 
 H                    -5.53288  -0.72295   0.93031 
 C                    -4.36781   0.88312  -1.02481 
 H                    -3.53513   1.32874  -1.56231 
 H                    -4.50034   1.43201  -0.09657 
 H                    -5.25745   1.03611  -1.62613 
 C                    -2.49965  -0.09466   1.13736 
 O                    -1.41614   0.42736   1.30713 
 N                    -1.67972  -0.78967  -1.01238 
 H                    -1.54535  -1.65911  -1.50382 
 H                    -1.8763   -0.09187  -1.71608 
 Cu                   -0.01452  -0.09727  -0.07311 
 H                     2.72867  -2.05525   0.66222 
 H                     4.40495  -0.55348   1.67166 
 H                     5.436    -0.71437   0.25564 
 C                     4.68137  -1.2144    0.85679 
 C                     3.48375  -1.62557   0.00703 
 H                     4.67154  -2.27574  -1.67925 
 C                     3.90251  -2.67172  -1.02151 
 H                     3.08091  -3.01956  -1.63989 
 O                     3.43058   1.63355   0.37385 
 C                     2.83273  -0.41605  -0.69206 
 H                     5.13438  -2.0979    1.29306 
 N                     1.52257  -0.76909  -1.28115 
 C                     2.55115   0.69835   0.28781 
 O                     1.51313   0.708     0.93455 
 H                     3.01926   2.43209   0.78581 
 H                     4.30889  -3.53964  -0.51334 
 O                    -0.06572  -2.13408   1.23222 
 O                     1.9496    3.75163   0.76781 
 Cl                   -0.11053   2.23233  -1.34361 
 H                     1.5511    4.06363   1.57563 
 H                     0.07741  -3.02882   0.93466 
 H                     0.15246  -2.1263    2.16076 
 H                     1.22493   3.45907   0.20229 
 H                    -4.10513  -1.11395  -1.72325 
 H                    -2.8366   -1.94616   0.26725 
 O                    -3.45247  -0.01174   2.01616 
 H                    -3.16324   0.49753   2.77848 
 H                     3.50375  -0.0383   -1.45462 
 H                     1.40737  -0.29924  -2.16635 
 H                     1.47805  -1.75691  -1.47401 
 
 Add virtual bond connecting atoms O34        and H31        Dist= 3.21D+00.
 Add virtual bond connecting atoms H39        and Cl35       Dist= 4.50D+00.
 Add virtual bond connecting atoms O33        and Cu16       Dist= 4.57D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Jun 28 09:29:49 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5431         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5109         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.475          calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.086          calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5247         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5257         calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.0879         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0861         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0853         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0867         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0865         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2146         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.2988         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0359         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0077         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0103         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0334         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0672         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                1.9994         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4197         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0881         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.085          calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0867         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5249         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0845         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5413         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0867         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0855         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0847         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2866         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9882         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4793         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5104         calculate D2E/DX2 analytically  !
 ! R37   R(26,44)                1.0837         calculate D2E/DX2 analytically  !
 ! R38   R(28,45)                1.0088         calculate D2E/DX2 analytically  !
 ! R39   R(28,46)                1.0075         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.223          calculate D2E/DX2 analytically  !
 ! R41   R(31,34)                1.6987         calculate D2E/DX2 analytically  !
 ! R42   R(33,37)                0.9537         calculate D2E/DX2 analytically  !
 ! R43   R(33,38)                0.9539         calculate D2E/DX2 analytically  !
 ! R44   R(34,36)                0.9533         calculate D2E/DX2 analytically  !
 ! R45   R(34,39)                0.9646         calculate D2E/DX2 analytically  !
 ! R46   R(35,39)                2.3829         calculate D2E/DX2 analytically  !
 ! R47   R(42,43)                0.9613         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.5083         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.6425         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.7627         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.2018         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            104.7648         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            107.404          calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.975          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.6515         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             103.7787         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6682         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             107.0402         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             108.1431         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2714         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.2839         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.9163         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8548         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3697         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0081         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7903         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2508         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7525         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9921         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.2443         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.5975         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.5216         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            115.286          calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           122.1669         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           114.1189         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.4559         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.3228         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            111.9518         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.3897         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           114.1968         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           104.2347         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.6254         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,30)            94.6209         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,33)            80.5972         calculate D2E/DX2 analytically  !
 ! A38   A(13,16,28)           103.1983         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,33)            86.8603         calculate D2E/DX2 analytically  !
 ! A40   A(28,16,30)            81.7949         calculate D2E/DX2 analytically  !
 ! A41   A(28,16,33)            93.2918         calculate D2E/DX2 analytically  !
 ! A42   A(30,16,33)            94.7791         calculate D2E/DX2 analytically  !
 ! A43   A(18,20,19)           108.1853         calculate D2E/DX2 analytically  !
 ! A44   A(18,20,21)           112.4992         calculate D2E/DX2 analytically  !
 ! A45   A(18,20,27)           107.4903         calculate D2E/DX2 analytically  !
 ! A46   A(19,20,21)           111.1732         calculate D2E/DX2 analytically  !
 ! A47   A(19,20,27)           107.8979         calculate D2E/DX2 analytically  !
 ! A48   A(21,20,27)           109.4241         calculate D2E/DX2 analytically  !
 ! A49   A(17,21,20)           108.4164         calculate D2E/DX2 analytically  !
 ! A50   A(17,21,23)           109.0034         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,26)           106.8509         calculate D2E/DX2 analytically  !
 ! A52   A(20,21,23)           110.1815         calculate D2E/DX2 analytically  !
 ! A53   A(20,21,26)           111.8937         calculate D2E/DX2 analytically  !
 ! A54   A(23,21,26)           110.3807         calculate D2E/DX2 analytically  !
 ! A55   A(21,23,22)           110.6365         calculate D2E/DX2 analytically  !
 ! A56   A(21,23,24)           113.3297         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,32)           109.6114         calculate D2E/DX2 analytically  !
 ! A58   A(22,23,24)           107.9142         calculate D2E/DX2 analytically  !
 ! A59   A(22,23,32)           108.0579         calculate D2E/DX2 analytically  !
 ! A60   A(24,23,32)           107.0992         calculate D2E/DX2 analytically  !
 ! A61   A(29,25,31)           109.3138         calculate D2E/DX2 analytically  !
 ! A62   A(21,26,28)           111.5587         calculate D2E/DX2 analytically  !
 ! A63   A(21,26,29)           111.3151         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,44)           109.3394         calculate D2E/DX2 analytically  !
 ! A65   A(28,26,29)           105.6242         calculate D2E/DX2 analytically  !
 ! A66   A(28,26,44)           110.571          calculate D2E/DX2 analytically  !
 ! A67   A(29,26,44)           108.3453         calculate D2E/DX2 analytically  !
 ! A68   A(16,28,26)           110.382          calculate D2E/DX2 analytically  !
 ! A69   A(16,28,45)           106.0527         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,46)           113.4322         calculate D2E/DX2 analytically  !
 ! A71   A(26,28,45)           109.8433         calculate D2E/DX2 analytically  !
 ! A72   A(26,28,46)           110.4497         calculate D2E/DX2 analytically  !
 ! A73   A(45,28,46)           106.4782         calculate D2E/DX2 analytically  !
 ! A74   A(25,29,26)           116.8883         calculate D2E/DX2 analytically  !
 ! A75   A(25,29,30)           122.6163         calculate D2E/DX2 analytically  !
 ! A76   A(26,29,30)           120.4707         calculate D2E/DX2 analytically  !
 ! A77   A(16,30,29)           112.2588         calculate D2E/DX2 analytically  !
 ! A78   A(25,31,34)           152.2956         calculate D2E/DX2 analytically  !
 ! A79   A(16,33,37)           128.1855         calculate D2E/DX2 analytically  !
 ! A80   A(16,33,38)           120.8924         calculate D2E/DX2 analytically  !
 ! A81   A(37,33,38)           106.084          calculate D2E/DX2 analytically  !
 ! A82   A(31,34,36)           120.5628         calculate D2E/DX2 analytically  !
 ! A83   A(31,34,39)           104.1035         calculate D2E/DX2 analytically  !
 ! A84   A(36,34,39)           106.3807         calculate D2E/DX2 analytically  !
 ! A85   A(34,39,35)           163.2301         calculate D2E/DX2 analytically  !
 ! A86   A(11,42,43)           110.4657         calculate D2E/DX2 analytically  !
 ! A87   L(12,16,28,13,-1)     183.8236         calculate D2E/DX2 analytically  !
 ! A88   L(13,16,30,12,-1)     175.2463         calculate D2E/DX2 analytically  !
 ! A89   L(12,16,28,13,-2)     186.3718         calculate D2E/DX2 analytically  !
 ! A90   L(13,16,30,12,-2)     182.4333         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.4749         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.2225         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          166.9503         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           158.8778         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -73.4248         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           43.303          calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)            39.9325         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)           167.6298         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          -75.6423         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -133.5151         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)           48.2874         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -7.0557         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         174.7468         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)         106.8604         calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)         -71.3371         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -86.6818         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           30.0589         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          145.6527         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         145.1778         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -98.0815         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          17.5123         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)          33.0528         calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)         149.7935         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         -94.6126         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.0765         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.0753         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.3336         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.7127         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.7139         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.8772         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            61.5338         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -57.4649         calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)          -177.0561         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.2738         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.2522         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.7805         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.3431         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.1309         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.8364         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -61.8262         calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)           176.6479         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           57.6806         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -7.2842         calculate D2E/DX2 analytically  !
 ! D44   D(42,11,12,16)        170.7904         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,42,43)         177.7768         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,42,43)         -0.4277         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)         13.7006         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,30)       -168.7327         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,33)        -74.6417         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,28,26)       -161.4951         calculate D2E/DX2 analytically  !
 ! D51   D(11,12,28,45)         78.6356         calculate D2E/DX2 analytically  !
 ! D52   D(11,12,28,46)        -39.3999         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,12)         -17.1557         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,28)         156.4726         calculate D2E/DX2 analytically  !
 ! D55   D(1,13,16,33)          63.8244         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,12)       -142.2425         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,28)         31.3858         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        -61.2624         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        102.0907         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -84.2811         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,33)       -176.9293         calculate D2E/DX2 analytically  !
 ! D62   D(1,13,30,29)         171.5381         calculate D2E/DX2 analytically  !
 ! D63   D(14,13,30,29)         45.9836         calculate D2E/DX2 analytically  !
 ! D64   D(15,13,30,29)        -70.5496         calculate D2E/DX2 analytically  !
 ! D65   D(13,16,28,26)       -176.613          calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,45)         64.4583         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,46)        -52.0545         calculate D2E/DX2 analytically  !
 ! D68   D(30,16,28,26)          5.2904         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,45)       -113.6383         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,46)        129.8489         calculate D2E/DX2 analytically  !
 ! D71   D(33,16,28,26)        -89.0695         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,45)        152.0018         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,46)         35.489          calculate D2E/DX2 analytically  !
 ! D74   D(12,16,30,29)       -172.3752         calculate D2E/DX2 analytically  !
 ! D75   D(28,16,30,29)         14.0536         calculate D2E/DX2 analytically  !
 ! D76   D(33,16,30,29)        106.6994         calculate D2E/DX2 analytically  !
 ! D77   D(12,16,33,37)        147.9962         calculate D2E/DX2 analytically  !
 ! D78   D(12,16,33,38)        -60.2021         calculate D2E/DX2 analytically  !
 ! D79   D(13,16,33,37)         66.9868         calculate D2E/DX2 analytically  !
 ! D80   D(13,16,33,38)       -141.2115         calculate D2E/DX2 analytically  !
 ! D81   D(28,16,33,37)        -36.0683         calculate D2E/DX2 analytically  !
 ! D82   D(28,16,33,38)        115.7334         calculate D2E/DX2 analytically  !
 ! D83   D(30,16,33,37)       -118.0989         calculate D2E/DX2 analytically  !
 ! D84   D(30,16,33,38)         33.7027         calculate D2E/DX2 analytically  !
 ! D85   D(18,20,21,17)        -54.4737         calculate D2E/DX2 analytically  !
 ! D86   D(18,20,21,23)       -173.6854         calculate D2E/DX2 analytically  !
 ! D87   D(18,20,21,26)         63.1129         calculate D2E/DX2 analytically  !
 ! D88   D(19,20,21,17)       -175.9866         calculate D2E/DX2 analytically  !
 ! D89   D(19,20,21,23)         64.8017         calculate D2E/DX2 analytically  !
 ! D90   D(19,20,21,26)        -58.4            calculate D2E/DX2 analytically  !
 ! D91   D(27,20,21,17)         64.9324         calculate D2E/DX2 analytically  !
 ! D92   D(27,20,21,23)        -54.2793         calculate D2E/DX2 analytically  !
 ! D93   D(27,20,21,26)       -177.481          calculate D2E/DX2 analytically  !
 ! D94   D(17,21,23,22)       -178.9162         calculate D2E/DX2 analytically  !
 ! D95   D(17,21,23,24)         59.7268         calculate D2E/DX2 analytically  !
 ! D96   D(17,21,23,32)        -59.8503         calculate D2E/DX2 analytically  !
 ! D97   D(20,21,23,22)        -60.0627         calculate D2E/DX2 analytically  !
 ! D98   D(20,21,23,24)        178.5803         calculate D2E/DX2 analytically  !
 ! D99   D(20,21,23,32)         59.0032         calculate D2E/DX2 analytically  !
 ! D100  D(26,21,23,22)         64.018          calculate D2E/DX2 analytically  !
 ! D101  D(26,21,23,24)        -57.3389         calculate D2E/DX2 analytically  !
 ! D102  D(26,21,23,32)       -176.916          calculate D2E/DX2 analytically  !
 ! D103  D(17,21,26,28)        -49.7121         calculate D2E/DX2 analytically  !
 ! D104  D(17,21,26,29)         67.9987         calculate D2E/DX2 analytically  !
 ! D105  D(17,21,26,44)       -172.3315         calculate D2E/DX2 analytically  !
 ! D106  D(20,21,26,28)       -168.2325         calculate D2E/DX2 analytically  !
 ! D107  D(20,21,26,29)        -50.5218         calculate D2E/DX2 analytically  !
 ! D108  D(20,21,26,44)         69.1481         calculate D2E/DX2 analytically  !
 ! D109  D(23,21,26,28)         68.6785         calculate D2E/DX2 analytically  !
 ! D110  D(23,21,26,29)       -173.6107         calculate D2E/DX2 analytically  !
 ! D111  D(23,21,26,44)        -53.9409         calculate D2E/DX2 analytically  !
 ! D112  D(31,25,29,26)        160.7572         calculate D2E/DX2 analytically  !
 ! D113  D(31,25,29,30)        -17.4424         calculate D2E/DX2 analytically  !
 ! D114  D(29,25,31,34)        -68.7079         calculate D2E/DX2 analytically  !
 ! D115  D(21,26,28,16)        101.6515         calculate D2E/DX2 analytically  !
 ! D116  D(21,26,28,45)       -141.7529         calculate D2E/DX2 analytically  !
 ! D117  D(21,26,28,46)        -24.5976         calculate D2E/DX2 analytically  !
 ! D118  D(29,26,28,16)        -19.4347         calculate D2E/DX2 analytically  !
 ! D119  D(29,26,28,45)         97.1609         calculate D2E/DX2 analytically  !
 ! D120  D(29,26,28,46)       -145.6838         calculate D2E/DX2 analytically  !
 ! D121  D(44,26,28,16)       -136.4375         calculate D2E/DX2 analytically  !
 ! D122  D(44,26,28,45)        -19.8419         calculate D2E/DX2 analytically  !
 ! D123  D(44,26,28,46)         97.3134         calculate D2E/DX2 analytically  !
 ! D124  D(21,26,29,25)         96.0089         calculate D2E/DX2 analytically  !
 ! D125  D(21,26,29,30)        -85.7506         calculate D2E/DX2 analytically  !
 ! D126  D(28,26,29,25)       -142.7468         calculate D2E/DX2 analytically  !
 ! D127  D(28,26,29,30)         35.4937         calculate D2E/DX2 analytically  !
 ! D128  D(44,26,29,25)        -24.2494         calculate D2E/DX2 analytically  !
 ! D129  D(44,26,29,30)        153.9911         calculate D2E/DX2 analytically  !
 ! D130  D(25,29,30,16)        145.7729         calculate D2E/DX2 analytically  !
 ! D131  D(26,29,30,16)        -32.364          calculate D2E/DX2 analytically  !
 ! D132  D(25,31,34,36)        148.5616         calculate D2E/DX2 analytically  !
 ! D133  D(25,31,34,39)         29.4793         calculate D2E/DX2 analytically  !
 ! D134  D(31,34,39,35)        -12.2776         calculate D2E/DX2 analytically  !
 ! D135  D(36,34,39,35)       -140.6173         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    276 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun 28 09:29:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.820938   -0.919675   -0.086989
      2          6           0       -4.172443   -0.607221   -0.762934
      3          6           0       -5.361467   -1.209289   -0.022440
      4          1           0       -5.217935   -2.270928    0.156117
      5          1           0       -6.256232   -1.091220   -0.625206
      6          1           0       -5.532883   -0.722949    0.930310
      7          6           0       -4.367805    0.883118   -1.024814
      8          1           0       -3.535134    1.328744   -1.562312
      9          1           0       -4.500340    1.432007   -0.096573
     10          1           0       -5.257452    1.036105   -1.626128
     11          6           0       -2.499654   -0.094663    1.137361
     12          8           0       -1.416143    0.427361    1.307127
     13          7           0       -1.679719   -0.789669   -1.012378
     14          1           0       -1.545351   -1.659109   -1.503821
     15          1           0       -1.876299   -0.091869   -1.716075
     16         29           0       -0.014522   -0.097272   -0.073106
     17          1           0        2.728670   -2.055245    0.662222
     18          1           0        4.404952   -0.553478    1.671657
     19          1           0        5.436005   -0.714369    0.255640
     20          6           0        4.681368   -1.214397    0.856788
     21          6           0        3.483751   -1.625570    0.007033
     22          1           0        4.671543   -2.275741   -1.679246
     23          6           0        3.902505   -2.671715   -1.021510
     24          1           0        3.080914   -3.019560   -1.639891
     25          8           0        3.430578    1.633552    0.373846
     26          6           0        2.832729   -0.416047   -0.692055
     27          1           0        5.134379   -2.097904    1.293055
     28          7           0        1.522571   -0.769085   -1.281151
     29          6           0        2.551150    0.698345    0.287805
     30          8           0        1.513134    0.707995    0.934545
     31          1           0        3.019262    2.432094    0.785812
     32          1           0        4.308895   -3.539637   -0.513338
     33          8           0       -0.065716   -2.134083    1.232217
     34          8           0        1.949598    3.751626    0.767807
     35         17           0       -0.110528    2.232334   -1.343611
     36          1           0        1.551102    4.063625    1.575626
     37          1           0        0.077409   -3.028819    0.934656
     38          1           0        0.152455   -2.126304    2.160764
     39          1           0        1.224930    3.459074    0.202292
     40          1           0       -4.105132   -1.113947   -1.723250
     41          1           0       -2.836595   -1.946162    0.267252
     42          8           0       -3.452466   -0.011741    2.016158
     43          1           0       -3.163235    0.497533    2.778482
     44          1           0        3.503750   -0.038297   -1.454618
     45          1           0        1.407367   -0.299243   -2.166352
     46          1           0        1.478050   -1.756911   -1.474013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543080   0.000000
     3  C    2.557798   1.524662   0.000000
     4  H    2.762350   2.169246   1.086076   0.000000
     5  H    3.481429   2.143689   1.085298   1.755060   0.000000
     6  H    2.903144   2.175147   1.083348   1.759206   1.754562
     7  C    2.553894   1.525732   2.523942   3.473518   2.761133
     8  H    2.782452   2.189321   3.485443   4.329256   3.760155
     9  H    2.889791   2.170254   2.779115   3.780281   3.119180
    10  H    3.482905   2.150086   2.761237   3.756917   2.554392
    11  C    1.510927   2.583033   3.282911   3.617737   4.267511
    12  O    2.394058   3.598986   4.473472   4.802001   5.428302
    13  N    1.475001   2.511809   3.835535   4.009798   4.602750
    14  H    2.044822   2.925234   4.118200   4.076468   4.825646
    15  H    2.057068   2.538965   4.032793   4.406805   4.623041
    16  Cu   2.924468   4.245494   5.461590   5.643831   6.344422
    17  H    5.713929   7.193970   8.163009   7.965626   9.127720
    18  H    7.445833   8.916380   9.933931   9.891736  10.919047
    19  H    8.266599   9.662880  10.812385  10.767508  11.731424
    20  C    7.567177   9.021205  10.081250   9.980150  11.038232
    21  C    6.344780   7.761906   8.855057   8.726858   9.775097
    22  H    7.778912   9.046528  10.224657  10.058348  11.042208
    23  C    7.010539   8.338692   9.431755   9.204882  10.288584
    24  H    6.453904   7.694129   8.784476   8.523907   9.588033
    25  O    6.768515   8.007450   9.248721   9.491530  10.112209
    26  C    5.708213   7.008139   8.259689   8.305009   9.114249
    27  H    8.159645   9.647081  10.615222  10.415996  11.594790
    28  N    4.507191   5.720833   7.011998   7.053772   7.813054
    29  C    5.622970   6.929304   8.145233   8.318209   9.033610
    30  O    4.740994   6.077583   7.200829   7.401839   8.126072
    31  H    6.789998   7.959690   9.173307   9.506122  10.021951
    32  H    7.607923   8.977442   9.959287   9.634225  10.845698
    33  O    3.287300   4.814264   5.520361   5.265176   6.546760
    34  O    6.731251   7.669557   8.870560   9.381836   9.629605
    35  Cl   4.342877   4.989931   6.415810   6.972385   7.023660
    36  H    6.834640   7.748847   8.839742   9.378775   9.610960
    37  H    3.727286   5.177566   5.814473   5.405663   6.804592
    38  H    3.917833   5.436945   6.000886   5.734162   7.064297
    39  H    5.968767   6.826277   8.076184   8.622387   8.795323
    40  H    2.089078   1.087892   2.116654   2.471630   2.415253
    41  H    1.086005   2.153726   2.646107   2.405952   3.636114
    42  O    2.376215   2.931947   3.038797   3.417683   4.000398
    43  H    3.215054   3.844556   3.948497   4.331624   4.865784
    44  H    6.530614   7.728262   9.056182   9.145868   9.851590
    45  H    4.752604   5.761832   7.158328   7.292190   7.857042
    46  H    4.594137   5.809948   7.013269   6.910698   7.809144
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785564   0.000000
     8  H    3.796526   1.086659   0.000000
     9  H    2.600859   1.086497   1.758032   0.000000
    10  H    3.115367   1.084645   1.748167   1.751998   0.000000
    11  C    3.104528   3.020107   3.222816   2.802866   4.064598
    12  O    4.291008   3.789191   3.679170   3.534396   4.871366
    13  N    4.315711   3.166098   2.869262   3.705462   4.063288
    14  H    4.764641   3.828657   3.590254   4.501922   4.588990
    15  H    4.557655   2.763339   2.189410   3.439560   3.565475
    16  Cu   5.643636   4.562673   4.079947   4.739389   5.584329
    17  H    8.372583   7.863843   7.458899   8.061965   8.864036
    18  H    9.966889   9.289566   8.777601   9.293708  10.332677
    19  H   10.989620  10.015299   9.378731  10.171624  10.997965
    20  C   10.226331   9.477739   8.934792   9.602922  10.488554
    21  C    9.108614   8.306934   7.775317   8.550159   9.282260
    22  H   10.646655   9.597733   8.964125  10.018767  10.466904
    23  C    9.830251   9.001937   8.462542   9.397013   9.900419
    24  H    9.277815   8.431645   7.917440   8.926012   9.272376
    25  O    9.284739   7.958277   7.236212   7.947413   8.935251
    26  C    8.527000   7.324360   6.659679   7.585763   8.272380
    27  H   10.761625  10.224994   9.749641  10.354668  11.239831
    28  N    7.394060   6.123072   5.482729   6.521004   7.024702
    29  C    8.233133   7.044789   6.392432   7.099966   8.046831
    30  O    7.189852   6.201226   5.666095   6.144043   7.246070
    31  H    9.116708   7.761859   7.049197   7.636962   8.733283
    32  H   10.338203   9.752307   9.291408  10.123910  10.662585
    33  O    5.654411   5.718886   5.642466   5.843678   6.721187
    34  O    8.719848   7.165990   6.432892   6.908653   8.065144
    35  Cl   6.580756   4.477323   3.548553   4.633150   5.291654
    36  H    8.573830   7.204955   6.572368   6.807467   8.110087
    37  H    6.065677   6.237203   6.186572   6.474426   7.179273
    38  H    5.983852   6.295814   6.276700   6.277392   7.321781
    39  H    7.980436   6.278537   5.505483   6.080875   7.157875
    40  H    3.038541   2.131919   2.513471   3.046990   2.441311
    41  H    3.034117   3.466823   3.815792   3.783179   4.282447
    42  O    2.452146   3.299413   3.822196   2.765155   4.197881
    43  H    3.243539   4.008082   4.435281   3.305606   4.906770
    44  H    9.371092   7.936946   7.171212   8.250548   8.828500
    45  H    7.611564   6.004473   5.238657   6.494784   6.818710
    46  H    7.483517   6.430051   5.887366   6.914310   7.293220
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214630   0.000000
    13  N    2.403478   2.632629   0.000000
    14  H    3.214658   3.503067   1.007719   0.000000
    15  H    2.920732   3.101789   1.010326   1.615803   0.000000
    16  Cu   2.764257   2.035884   2.033354   2.613373   2.483061
    17  H    5.604017   4.874291   4.882608   4.807902   5.542281
    18  H    6.940430   5.914396   6.654551   6.834631   7.151498
    19  H    8.008505   7.025746   7.228213   7.261375   7.599010
    20  C    7.273211   6.330704   6.643614   6.674000   7.133210
    21  C    6.278730   5.469345   5.329104   5.251254   5.835364
    22  H    8.007274   7.299665   6.556802   6.249862   6.902528
    23  C    7.231152   6.581401   5.890960   5.562116   6.366522
    24  H    6.885557   6.386682   5.294319   4.824072   5.757703
    25  O    6.223932   5.081005   5.823122   6.255167   5.958841
    26  C    5.646624   4.770847   4.539206   4.622959   4.829974
    27  H    7.894028   7.020434   7.311527   7.254919   7.888514
    28  N    4.741555   4.094717   3.213615   3.202166   3.492864
    29  C    5.182782   4.105102   4.669573   5.054585   4.923645
    30  O    4.097299   2.966182   4.028376   4.571995   4.376508
    31  H    6.080010   4.895257   5.974418   6.543398   6.049491
    32  H    7.806984   7.199113   6.608696   6.228133   7.182639
    33  O    3.176836   2.896595   3.074193   3.146557   4.017621
    34  O    5.892907   4.761283   6.079832   6.830155   5.964865
    35  Cl   4.156689   3.462509   3.421195   4.150628   2.942549
    36  H    5.821689   4.700963   6.378905   7.198660   6.312726
    37  H    3.910449   3.783466   3.448512   3.233516   4.412372
    38  H    3.494081   3.116152   3.900293   4.065710   4.825417
    39  H    5.232201   4.169797   5.288121   6.064740   5.089887
    40  H    3.435054   4.334683   2.548161   2.626372   2.452018
    41  H    2.073323   2.955103   2.076846   2.210523   2.879958
    42  O    1.298850   2.200488   3.594417   4.329106   4.052195
    43  H    1.866632   2.285200   4.269465   5.060313   4.712180
    44  H    6.539296   5.661221   5.256281   5.303100   5.386665
    45  H    5.120663   4.534889   3.332007   3.317639   3.320876
    46  H    5.040285   4.569698   3.334692   3.025129   3.752681
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.449561   0.000000
    18  H    4.773266   2.466614   0.000000
    19  H    5.495191   3.048429   1.758994   0.000000
    20  C    4.915695   2.134926   1.085003   1.086685   0.000000
    21  C    3.818381   1.088136   2.183796   2.168730   1.524937
    22  H    5.411526   3.050549   3.777011   2.601167   2.749185
    23  C    4.782293   2.143100   3.463023   2.795342   2.501681
    24  H    4.536111   2.520655   4.336011   3.801762   3.471811
    25  O    3.881267   3.766040   2.723384   3.090056   3.147781
    26  C    2.931135   2.128818   2.842166   2.786426   2.540422
    27  H    5.690352   2.487409   1.749473   1.755385   1.084496
    28  N    2.067211   2.624039   4.132031   4.204722   3.840193
    29  C    2.710339   2.784593   2.630340   3.212349   2.918930
    30  O    1.999387   3.031037   3.239947   4.227641   3.706662
    31  H    4.042187   4.498436   3.408592   4.002744   4.008058
    32  H    5.543971   2.466267   3.701429   3.137490   2.724467
    33  O    2.419729   2.853016   4.762173   5.765260   4.849905
    34  O    4.402149   5.859851   5.037820   5.688801   5.668498
    35  Cl   2.655271   5.519760   6.102635   6.481103   6.299522
    36  H    4.741578   6.297741   5.428750   6.297941   6.178415
    37  H    3.101291   2.837473   5.039654   5.876418   4.949205
    38  H    3.022421   2.981201   4.560344   5.791283   4.800310
    39  H    3.776199   5.734151   5.326551   5.929049   5.849501
    40  H    4.526554   7.299135   9.179382   9.752382   9.158017
    41  H    3.390919   5.580329   7.506792   8.363813   7.576464
    42  O    4.023903   6.649473   7.883602   9.088346   8.303600
    43  H    4.289492   6.760901   7.720566   9.043250   8.255992
    44  H    3.780250   3.024870   3.294112   2.667520   2.848261
    45  H    2.538551   3.581929   4.876522   4.718930   4.549282
    46  H    2.635282   2.493302   4.462090   4.443422   3.998525
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162662   0.000000
    23  C    1.525672   1.086661   0.000000
    24  H    2.194959   1.756393   1.085543   0.000000
    25  O    3.280130   4.586693   4.550281   5.082209   0.000000
    26  C    1.541266   2.795397   2.518134   2.781774   2.386299
    27  H    2.145116   3.013373   2.684024   3.697072   4.203766
    28  N    2.497841   3.513476   3.058022   2.760754   3.485996
    29  C    2.519754   4.148559   3.859763   4.221313   1.286627
    30  O    3.192043   5.070516   4.577956   4.793779   2.201734
    31  H    4.157750   5.565092   5.485927   5.967275   0.988214
    32  H    2.148325   1.757353   1.084749   1.745720   5.321693
    33  O    3.789245   5.562221   4.595118   4.351362   5.211137
    34  O    5.643283   7.051681   6.948008   7.275015   2.614334
    35  Cl   5.443023   6.580547   6.344910   6.152680   3.980908
    36  H    6.209876   7.779390   7.592036   7.927886   3.298782
    37  H    3.799047   5.339071   4.311087   3.955935   5.770265
    38  H    3.998353   5.932130   4.948456   4.880446   5.298649
    39  H    5.567226   6.950355   6.801005   6.986488   2.868248
    40  H    7.800435   8.853345   8.187877   7.434888   8.290566
    41  H    6.333819   7.763351   6.899478   6.309223   7.218253
    42  O    7.399468   9.207672   8.390381   8.068378   7.265017
    43  H    7.508057   9.431126   8.626051   8.419107   7.109936
    44  H    2.157837   2.533842   2.698421   3.016794   2.478652
    45  H    3.285440   3.846903   3.628361   3.236981   3.779112
    46  H    2.496715   3.241867   2.630515   2.047186   4.326914
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473744   0.000000
    28  N    1.479251   4.630060   0.000000
    29  C    1.510391   3.937335   2.381795   0.000000
    30  O    2.377105   4.595108   2.662924   1.223047   0.000000
    31  H    3.214155   5.025127   4.093894   1.863605   2.294136
    32  H    3.459454   2.454195   4.003635   4.657466   5.287251
    33  O    3.880136   5.200577   3.271528   3.970208   3.264779
    34  O    4.503400   6.680997   4.981707   3.148776   3.079284
    35  Cl   4.012631   7.294657   3.417518   3.478386   3.185888
    36  H    5.181931   7.133313   5.614007   3.739477   3.416530
    37  H    4.130927   5.154415   3.479180   4.519907   4.003134
    38  H    4.271700   5.057004   3.945382   4.152151   3.374657
    39  H    4.289690   6.881392   4.490715   3.063951   2.861414
    40  H    7.048712   9.769075   5.655566   7.185738   6.476748
    41  H    5.950022   8.038142   4.773404   6.001803   5.139063
    42  O    6.855768   8.866164   6.016378   6.287673   5.132747
    43  H    6.987907   8.820044   6.327853   6.236826   5.031185
    44  H    1.083728   3.801400   2.118776   2.118048   3.198062
    45  H    2.053984   5.393820   1.008764   2.885534   3.262097
    46  H    2.060226   4.598009   1.007461   3.206841   3.446468
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.246000   0.000000
    33  O    5.528683   4.915258   0.000000
    34  O    1.698726   7.769822   6.238488   0.000000
    35  Cl   3.790769   7.316851   5.069763   3.318200   0.000000
    36  H    2.332637   8.353370   6.414329   0.953265   3.825779
    37  H    6.204694   4.501455   0.953719   7.036147   5.736336
    38  H    5.557703   5.140460   0.953865   6.302389   5.598886
    39  H    2.148211   7.681466   5.831802   0.964644   2.382888
    40  H    8.344267   8.839893   5.108067   8.157139   5.224805
    41  H    7.330013   7.362507   2.940109   7.458082   5.242724
    42  O    7.026332   8.892869   4.072956   6.701015   5.243326
    43  H    6.777649   9.108652   4.348674   6.385374   5.414813
    44  H    3.370028   3.713980   4.934824   4.660266   4.269788
    45  H    4.332860   4.653114   4.133628   5.031187   3.064276
    46  H    5.002990   3.480617   3.138336   5.965911   4.295889
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.272233   0.000000
    38  H    6.372897   1.524305   0.000000
    39  H    1.535551   6.629172   6.015169   0.000000
    40  H    8.347623   5.312706   5.851280   7.282156   0.000000
    41  H    7.555215   3.179464   3.542917   6.761419   2.502772
    42  O    6.468259   4.767853   4.181835   6.100385   3.952721
    43  H    6.032317   5.131922   4.273160   5.887569   4.873359
    44  H    5.460859   5.137282   5.353685   4.491100   7.689231
    45  H    5.749581   4.340003   4.861778   4.446201   5.589967
    46  H    6.571474   3.062880   3.886548   5.484575   5.625606
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.679544   0.000000
    43  H    3.519178   0.961328   0.000000
    44  H    6.841400   7.774055   7.915487   0.000000
    45  H    5.161975   6.418257   6.780607   2.229233   0.000000
    46  H    4.656606   6.287837   6.686386   2.656590   1.615279
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.820938   -0.919675   -0.086989
      2          6           0       -4.172443   -0.607221   -0.762934
      3          6           0       -5.361467   -1.209289   -0.022440
      4          1           0       -5.217935   -2.270928    0.156117
      5          1           0       -6.256232   -1.091220   -0.625206
      6          1           0       -5.532883   -0.722949    0.930310
      7          6           0       -4.367805    0.883118   -1.024814
      8          1           0       -3.535134    1.328744   -1.562312
      9          1           0       -4.500340    1.432007   -0.096573
     10          1           0       -5.257452    1.036105   -1.626128
     11          6           0       -2.499654   -0.094663    1.137361
     12          8           0       -1.416143    0.427361    1.307127
     13          7           0       -1.679719   -0.789669   -1.012378
     14          1           0       -1.545351   -1.659109   -1.503821
     15          1           0       -1.876299   -0.091869   -1.716075
     16         29           0       -0.014522   -0.097272   -0.073106
     17          1           0        2.728670   -2.055245    0.662222
     18          1           0        4.404952   -0.553478    1.671657
     19          1           0        5.436005   -0.714369    0.255640
     20          6           0        4.681368   -1.214397    0.856788
     21          6           0        3.483751   -1.625570    0.007033
     22          1           0        4.671543   -2.275741   -1.679246
     23          6           0        3.902505   -2.671715   -1.021510
     24          1           0        3.080914   -3.019560   -1.639891
     25          8           0        3.430578    1.633552    0.373846
     26          6           0        2.832729   -0.416047   -0.692055
     27          1           0        5.134379   -2.097904    1.293055
     28          7           0        1.522571   -0.769085   -1.281151
     29          6           0        2.551150    0.698345    0.287805
     30          8           0        1.513134    0.707995    0.934545
     31          1           0        3.019262    2.432094    0.785812
     32          1           0        4.308895   -3.539637   -0.513338
     33          8           0       -0.065716   -2.134083    1.232217
     34          8           0        1.949598    3.751626    0.767807
     35         17           0       -0.110528    2.232334   -1.343611
     36          1           0        1.551102    4.063625    1.575626
     37          1           0        0.077409   -3.028819    0.934656
     38          1           0        0.152455   -2.126304    2.160764
     39          1           0        1.224930    3.459074    0.202292
     40          1           0       -4.105132   -1.113947   -1.723250
     41          1           0       -2.836595   -1.946162    0.267252
     42          8           0       -3.452466   -0.011741    2.016158
     43          1           0       -3.163235    0.497533    2.778482
     44          1           0        3.503750   -0.038297   -1.454618
     45          1           0        1.407367   -0.299243   -2.166352
     46          1           0        1.478050   -1.756911   -1.474013
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4238285      0.1673189      0.1444398
 Leave Link  202 at Mon Jun 28 09:29:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.4536866910 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3120
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.68D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     206
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    409.095 Ang**2
 GePol: Cavity volume                                =    453.476 Ang**3
 Leave Link  301 at Mon Jun 28 09:29:50 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.34D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   659   659   659   659   661 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Mon Jun 28 09:29:51 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun 28 09:29:51 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.73389498975    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jun 28 09:29:57 2021, MaxMem=  4294967296 cpu:        87.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29203200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3095.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   2284   1511.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for    377.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.24D-10 for   2858   2807.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    577.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.13D-15 for   2743    188.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1105.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.49D-16 for   2531   2528.
 E= -3055.88526539374    
 DIIS: error= 7.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.88526539374     IErMin= 1 ErrMin= 7.05D-02
 ErrMax= 7.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+01 BMatP= 1.98D+01
 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.363 Goal=   None    Shift=    0.000
 Gap=     0.809 Goal=   None    Shift=    0.000
 GapD=    0.363 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=5.47D-02 MaxDP=1.77D+01              OVMax= 8.42D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.42D-03    CP:  1.25D+00
 E= -3056.71658887058     Delta-E=       -0.831323476845 Rises=F Damp=T
 DIIS: error= 2.81D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3056.71658887058     IErMin= 2 ErrMin= 2.81D-02
 ErrMax= 2.81D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D+00 BMatP= 1.98D+01
 IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
 Coeff-Com: -0.392D+00 0.139D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.281D+00 0.128D+01
 Gap=     0.473 Goal=   None    Shift=    0.000
 Gap=     0.041 Goal=   None    Shift=    0.000
 RMSDP=1.06D-02 MaxDP=2.85D+00 DE=-8.31D-01 OVMax= 8.97D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.99D-03    CP:  1.07D+00  4.78D-01
 E= -3057.76513754778     Delta-E=       -1.048548677193 Rises=F Damp=F
 DIIS: error= 1.77D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.76513754778     IErMin= 3 ErrMin= 1.77D-02
 ErrMax= 1.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D+00 BMatP= 3.52D+00
 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01
 Coeff-Com:  0.235D+00-0.107D+00 0.873D+00
 Coeff-En:   0.166D-01 0.000D+00 0.983D+00
 Coeff:      0.196D+00-0.884D-01 0.892D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=7.23D-03 MaxDP=2.21D+00 DE=-1.05D+00 OVMax= 1.49D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.43D-03    CP:  9.41D-01 -1.38D-02  9.04D-01
 E= -3057.90548853271     Delta-E=       -0.140350984937 Rises=F Damp=F
 DIIS: error= 1.17D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.90548853271     IErMin= 4 ErrMin= 1.17D-02
 ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-01 BMatP= 1.34D+00
 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
 Coeff-Com: -0.432D-01 0.819D-01 0.325D+00 0.637D+00
 Coeff-En:   0.000D+00 0.000D+00 0.199D+00 0.801D+00
 Coeff:     -0.382D-01 0.723D-01 0.310D+00 0.656D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.72D-03 MaxDP=1.12D+00 DE=-1.40D-01 OVMax= 3.13D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-03    CP:  9.94D-01  6.23D-02  1.01D+00  6.42D-01
 E= -3057.95747418034     Delta-E=       -0.051985647623 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95747418034     IErMin= 5 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 5.33D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com: -0.487D-01 0.666D-01 0.787D-01 0.278D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.480D-01 0.656D-01 0.776D-01 0.274D+00 0.631D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.84D-04 MaxDP=1.57D-01 DE=-5.20D-02 OVMax= 1.67D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.63D-04    CP:  9.88D-01  9.04D-02  1.01D+00  7.44D-01  7.92D-01
 E= -3057.96220953793     Delta-E=       -0.004735357590 Rises=F Damp=F
 DIIS: error= 9.36D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96220953793     IErMin= 6 ErrMin= 9.36D-04
 ErrMax= 9.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 1.93D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.36D-03
 Coeff-Com: -0.122D-01 0.166D-01-0.155D-01-0.295D-01 0.130D+00 0.911D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-01 0.164D-01-0.153D-01-0.293D-01 0.128D+00 0.912D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.85D-04 MaxDP=2.26D-01 DE=-4.74D-03 OVMax= 1.17D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  1.00D+00  1.16D-01  1.01D+00  7.60D-01  8.79D-01
                    CP:  1.21D+00
 E= -3057.96306047464     Delta-E=       -0.000850936709 Rises=F Damp=F
 DIIS: error= 4.09D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96306047464     IErMin= 7 ErrMin= 4.09D-04
 ErrMax= 4.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 2.88D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03
 Coeff-Com:  0.552D-02-0.875D-02-0.224D-01-0.708D-01-0.775D-01 0.436D+00
 Coeff-Com:  0.738D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.550D-02-0.871D-02-0.223D-01-0.705D-01-0.772D-01 0.434D+00
 Coeff:      0.739D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=9.53D-02 DE=-8.51D-04 OVMax= 7.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.66D-05    CP:  1.00D+00  1.23D-01  1.02D+00  7.49D-01  9.36D-01
                    CP:  1.31D+00  9.89D-01
 E= -3057.96330111007     Delta-E=       -0.000240635435 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96330111007     IErMin= 8 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-05 BMatP= 6.43D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com:  0.229D-02-0.362D-02-0.265D-02-0.808D-02-0.276D-01-0.183D-01
 Coeff-Com:  0.208D+00 0.850D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.229D-02-0.362D-02-0.265D-02-0.807D-02-0.276D-01-0.182D-01
 Coeff:      0.208D+00 0.850D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.16D-05 MaxDP=2.99D-02 DE=-2.41D-04 OVMax= 3.01D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.28D-05    CP:  1.00D+00  1.24D-01  1.02D+00  7.46D-01  9.18D-01
                    CP:  1.29D+00  1.01D+00  1.20D+00
 E= -3057.96333807093     Delta-E=       -0.000036960855 Rises=F Damp=F
 DIIS: error= 9.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96333807093     IErMin= 9 ErrMin= 9.56D-05
 ErrMax= 9.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 7.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-03 0.157D-02 0.801D-03 0.338D-02-0.312D-02-0.617D-01
 Coeff-Com: -0.163D-01 0.339D+00 0.737D+00
 Coeff:     -0.758D-03 0.157D-02 0.801D-03 0.338D-02-0.312D-02-0.617D-01
 Coeff:     -0.163D-01 0.339D+00 0.737D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.95D-05 MaxDP=1.62D-02 DE=-3.70D-05 OVMax= 1.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.00D+00  1.25D-01  1.02D+00  7.44D-01  9.22D-01
                    CP:  1.29D+00  1.06D+00  1.36D+00  1.15D+00
 E= -3057.96335181602     Delta-E=       -0.000013745098 Rises=F Damp=F
 DIIS: error= 8.27D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96335181602     IErMin=10 ErrMin= 8.27D-05
 ErrMax= 8.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 3.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03 0.316D-03 0.144D-02 0.192D-02 0.192D-02-0.145D-01
 Coeff-Com: -0.371D-01-0.948D-01 0.500D-01 0.109D+01
 Coeff:     -0.186D-03 0.316D-03 0.144D-02 0.192D-02 0.192D-02-0.145D-01
 Coeff:     -0.371D-01-0.948D-01 0.500D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=9.10D-03 DE=-1.37D-05 OVMax= 1.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.60D-06    CP:  1.00D+00  1.26D-01  1.01D+00  7.44D-01  9.24D-01
                    CP:  1.30D+00  1.08D+00  1.45D+00  1.31D+00  1.44D+00
 E= -3057.96336074531     Delta-E=       -0.000008929283 Rises=F Damp=F
 DIIS: error= 7.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96336074531     IErMin=11 ErrMin= 7.57D-05
 ErrMax= 7.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 5.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.230D-03 0.380D-03 0.428D-04 0.178D-02 0.738D-02
 Coeff-Com: -0.885D-02-0.104D+00-0.142D+00 0.346D+00 0.899D+00
 Coeff:      0.112D-03-0.230D-03 0.380D-03 0.428D-04 0.178D-02 0.738D-02
 Coeff:     -0.885D-02-0.104D+00-0.142D+00 0.346D+00 0.899D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=3.25D-03 DE=-8.93D-06 OVMax= 1.08D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  1.00D+00  1.27D-01  1.01D+00  7.43D-01  9.20D-01
                    CP:  1.30D+00  1.08D+00  1.46D+00  1.40D+00  1.56D+00
                    CP:  1.38D+00
 E= -3057.96336668981     Delta-E=       -0.000005944500 Rises=F Damp=F
 DIIS: error= 6.96D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96336668981     IErMin=12 ErrMin= 6.96D-05
 ErrMax= 6.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 3.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.925D-05 0.352D-05-0.999D-03-0.700D-03 0.276D-03 0.823D-02
 Coeff-Com:  0.209D-01 0.745D-01 0.338D-01-0.815D+00-0.259D+00 0.194D+01
 Coeff:     -0.925D-05 0.352D-05-0.999D-03-0.700D-03 0.276D-03 0.823D-02
 Coeff:      0.209D-01 0.745D-01 0.338D-01-0.815D+00-0.259D+00 0.194D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=3.40D-03 DE=-5.94D-06 OVMax= 2.27D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.31D-06    CP:  1.00D+00  1.26D-01  1.01D+00  7.43D-01  9.19D-01
                    CP:  1.29D+00  1.08D+00  1.42D+00  1.41D+00  1.73D+00
                    CP:  2.20D+00  2.70D+00
 E= -3057.96337681447     Delta-E=       -0.000010124663 Rises=F Damp=F
 DIIS: error= 5.56D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96337681447     IErMin=13 ErrMin= 5.56D-05
 ErrMax= 5.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04 0.120D-03-0.464D-03-0.222D-03-0.198D-02-0.431D-02
 Coeff-Com:  0.799D-02 0.843D-01 0.113D+00-0.375D+00-0.748D+00 0.199D+00
 Coeff-Com:  0.173D+01
 Coeff:     -0.351D-04 0.120D-03-0.464D-03-0.222D-03-0.198D-02-0.431D-02
 Coeff:      0.799D-02 0.843D-01 0.113D+00-0.375D+00-0.748D+00 0.199D+00
 Coeff:      0.173D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=3.06D-03 DE=-1.01D-05 OVMax= 3.05D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.00D+00  1.26D-01  1.01D+00  7.42D-01  9.18D-01
                    CP:  1.29D+00  1.08D+00  1.37D+00  1.44D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  2.22D+00
 E= -3057.96338621224     Delta-E=       -0.000009397768 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96338621224     IErMin=14 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.829D-04-0.109D-03 0.642D-03 0.444D-03-0.121D-02-0.797D-02
 Coeff-Com: -0.109D-01-0.234D-01 0.109D-01 0.449D+00-0.281D-01-0.130D+01
 Coeff-Com:  0.494D+00 0.141D+01
 Coeff:      0.829D-04-0.109D-03 0.642D-03 0.444D-03-0.121D-02-0.797D-02
 Coeff:     -0.109D-01-0.234D-01 0.109D-01 0.449D+00-0.281D-01-0.130D+01
 Coeff:      0.494D+00 0.141D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=1.98D-03 DE=-9.40D-06 OVMax= 2.74D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.12D-06    CP:  1.00D+00  1.26D-01  1.01D+00  7.42D-01  9.16D-01
                    CP:  1.29D+00  1.09D+00  1.34D+00  1.49D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -3057.96339100022     Delta-E=       -0.000004787983 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96339100022     IErMin=15 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 7.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-05-0.114D-06 0.380D-03 0.112D-03 0.618D-03-0.710D-04
 Coeff-Com: -0.621D-02-0.462D-01-0.508D-01 0.318D+00 0.285D+00-0.536D+00
 Coeff-Com: -0.501D+00 0.493D+00 0.104D+01
 Coeff:     -0.456D-05-0.114D-06 0.380D-03 0.112D-03 0.618D-03-0.710D-04
 Coeff:     -0.621D-02-0.462D-01-0.508D-01 0.318D+00 0.285D+00-0.536D+00
 Coeff:     -0.501D+00 0.493D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=2.45D-03 DE=-4.79D-06 OVMax= 1.32D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  1.00D+00  1.26D-01  1.01D+00  7.42D-01  9.15D-01
                    CP:  1.28D+00  1.09D+00  1.34D+00  1.56D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.69D+00
 E= -3057.96339220379     Delta-E=       -0.000001203568 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96339220379     IErMin=16 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 3.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04 0.242D-04-0.757D-04-0.130D-03 0.653D-03 0.243D-02
 Coeff-Com:  0.217D-02-0.558D-02-0.226D-01-0.473D-01 0.103D+00 0.275D+00
 Coeff-Com: -0.352D+00-0.328D+00 0.356D+00 0.102D+01
 Coeff:     -0.227D-04 0.242D-04-0.757D-04-0.130D-03 0.653D-03 0.243D-02
 Coeff:      0.217D-02-0.558D-02-0.226D-01-0.473D-01 0.103D+00 0.275D+00
 Coeff:     -0.352D+00-0.328D+00 0.356D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=1.38D-03 DE=-1.20D-06 OVMax= 6.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.00D+00  1.27D-01  1.01D+00  7.41D-01  9.15D-01
                    CP:  1.28D+00  1.09D+00  1.36D+00  1.62D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  2.17D+00
                    CP:  1.73D+00
 E= -3057.96339259587     Delta-E=       -0.000000392079 Rises=F Damp=F
 DIIS: error= 9.37D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96339259587     IErMin=17 ErrMin= 9.37D-06
 ErrMax= 9.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 1.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-05 0.656D-06-0.169D-03-0.218D-04 0.777D-04 0.749D-03
 Coeff-Com:  0.329D-02 0.191D-01 0.156D-01-0.163D+00-0.863D-01 0.356D+00
 Coeff-Com:  0.779D-01-0.366D+00-0.327D+00 0.467D+00 0.100D+01
 Coeff:     -0.294D-05 0.656D-06-0.169D-03-0.218D-04 0.777D-04 0.749D-03
 Coeff:      0.329D-02 0.191D-01 0.156D-01-0.163D+00-0.863D-01 0.356D+00
 Coeff:      0.779D-01-0.366D+00-0.327D+00 0.467D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=1.49D-03 DE=-3.92D-07 OVMax= 4.00D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.04D-07    CP:  1.00D+00  1.27D-01  1.01D+00  7.41D-01  9.15D-01
                    CP:  1.28D+00  1.09D+00  1.37D+00  1.66D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  2.52D+00
                    CP:  2.33D+00  1.65D+00
 E= -3057.96339280322     Delta-E=       -0.000000207352 Rises=F Damp=F
 DIIS: error= 6.98D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96339280322     IErMin=18 ErrMin= 6.98D-06
 ErrMax= 6.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 7.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-05-0.264D-06 0.290D-05 0.501D-04-0.304D-03-0.859D-03
 Coeff-Com: -0.828D-03 0.293D-02 0.119D-01 0.644D-02-0.457D-01-0.954D-01
 Coeff-Com:  0.154D+00 0.122D+00-0.162D+00-0.440D+00-0.188D-02 0.145D+01
 Coeff:      0.390D-05-0.264D-06 0.290D-05 0.501D-04-0.304D-03-0.859D-03
 Coeff:     -0.828D-03 0.293D-02 0.119D-01 0.644D-02-0.457D-01-0.954D-01
 Coeff:      0.154D+00 0.122D+00-0.162D+00-0.440D+00-0.188D-02 0.145D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=9.28D-04 DE=-2.07D-07 OVMax= 2.86D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  1.00D+00  1.27D-01  1.01D+00  7.41D-01  9.15D-01
                    CP:  1.28D+00  1.09D+00  1.38D+00  1.70D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  2.76D+00
                    CP:  2.69D+00  2.16D+00  1.66D+00
 E= -3057.96339295144     Delta-E=       -0.000000148220 Rises=F Damp=F
 DIIS: error= 5.37D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96339295144     IErMin=19 ErrMin= 5.37D-06
 ErrMax= 5.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 4.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-05-0.322D-05 0.984D-04-0.164D-04-0.657D-04-0.467D-03
 Coeff-Com: -0.199D-02-0.123D-01-0.967D-02 0.103D+00 0.516D-01-0.227D+00
 Coeff-Com: -0.365D-01 0.233D+00 0.184D+00-0.324D+00-0.617D+00 0.124D+00
 Coeff-Com:  0.153D+01
 Coeff:      0.370D-05-0.322D-05 0.984D-04-0.164D-04-0.657D-04-0.467D-03
 Coeff:     -0.199D-02-0.123D-01-0.967D-02 0.103D+00 0.516D-01-0.227D+00
 Coeff:     -0.365D-01 0.233D+00 0.184D+00-0.324D+00-0.617D+00 0.124D+00
 Coeff:      0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=5.19D-04 DE=-1.48D-07 OVMax= 3.63D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.86D-07    CP:  1.00D+00  1.27D-01  1.01D+00  7.41D-01  9.15D-01
                    CP:  1.28D+00  1.10D+00  1.38D+00  1.71D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  2.91D+00
                    CP:  2.92D+00  2.37D+00  2.05D+00  2.10D+00
 E= -3057.96339307051     Delta-E=       -0.000000119072 Rises=F Damp=F
 DIIS: error= 3.77D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339307051     IErMin=20 ErrMin= 3.77D-06
 ErrMax= 3.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-05-0.112D-04 0.427D-04-0.423D-04 0.282D-03 0.453D-03
 Coeff-Com:  0.312D-03-0.540D-02-0.135D-01 0.266D-01 0.532D-01 0.179D-01
 Coeff-Com: -0.150D+00-0.390D-01 0.201D+00 0.310D+00-0.189D+00-0.132D+01
 Coeff-Com:  0.477D+00 0.163D+01
 Coeff:      0.447D-05-0.112D-04 0.427D-04-0.423D-04 0.282D-03 0.453D-03
 Coeff:      0.312D-03-0.540D-02-0.135D-01 0.266D-01 0.532D-01 0.179D-01
 Coeff:     -0.150D+00-0.390D-01 0.201D+00 0.310D+00-0.189D+00-0.132D+01
 Coeff:      0.477D+00 0.163D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=1.82D-04 DE=-1.19D-07 OVMax= 4.90D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96339316092     Delta-E=       -0.000000090407 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339316092     IErMin=20 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05-0.319D-04-0.136D-04 0.818D-04 0.432D-03 0.797D-03
 Coeff-Com:  0.291D-02-0.231D-03-0.309D-01-0.665D-02 0.885D-01-0.198D-01
 Coeff-Com: -0.101D+00-0.304D-01 0.221D+00 0.207D+00-0.390D+00-0.554D+00
 Coeff-Com:  0.435D+00 0.118D+01
 Coeff:     -0.155D-05-0.319D-04-0.136D-04 0.818D-04 0.432D-03 0.797D-03
 Coeff:      0.291D-02-0.231D-03-0.309D-01-0.665D-02 0.885D-01-0.198D-01
 Coeff:     -0.101D+00-0.304D-01 0.221D+00 0.207D+00-0.390D+00-0.554D+00
 Coeff:      0.435D+00 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=4.19D-04 DE=-9.04D-08 OVMax= 2.62D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.00D+00
 E= -3057.96339318230     Delta-E=       -0.000000021386 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318230     IErMin=20 ErrMin= 6.42D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 4.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04 0.103D-04-0.716D-04 0.379D-04 0.602D-04 0.198D-02
 Coeff-Com:  0.380D-02-0.150D-01-0.158D-01 0.144D-01 0.401D-01-0.132D-01
 Coeff-Com: -0.693D-01-0.343D-01 0.111D+00 0.317D+00-0.323D+00-0.409D+00
 Coeff-Com:  0.370D+00 0.102D+01
 Coeff:     -0.225D-04 0.103D-04-0.716D-04 0.379D-04 0.602D-04 0.198D-02
 Coeff:      0.380D-02-0.150D-01-0.158D-01 0.144D-01 0.401D-01-0.132D-01
 Coeff:     -0.693D-01-0.343D-01 0.111D+00 0.317D+00-0.323D+00-0.409D+00
 Coeff:      0.370D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=1.78D-04 DE=-2.14D-08 OVMax= 1.01D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.70D-07    CP:  1.00D+00  1.36D+00
 E= -3057.96339318552     Delta-E=       -0.000000003217 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318552     IErMin=20 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.553D-05-0.180D-04-0.691D-04-0.145D-03-0.184D-03 0.105D-02
 Coeff-Com:  0.169D-02-0.180D-02-0.117D-01 0.108D-01 0.156D-01-0.614D-02
 Coeff-Com: -0.534D-01-0.206D-01 0.151D+00 0.578D-01-0.186D+00-0.195D+00
 Coeff-Com:  0.208D+00 0.103D+01
 Coeff:      0.553D-05-0.180D-04-0.691D-04-0.145D-03-0.184D-03 0.105D-02
 Coeff:      0.169D-02-0.180D-02-0.117D-01 0.108D-01 0.156D-01-0.614D-02
 Coeff:     -0.534D-01-0.206D-01 0.151D+00 0.578D-01-0.186D+00-0.195D+00
 Coeff:      0.208D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=7.14D-05 DE=-3.22D-09 OVMax= 2.49D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.79D-08    CP:  1.00D+00  1.46D+00  1.51D+00
 E= -3057.96339318589     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318589     IErMin=20 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 2.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.705D-05-0.195D-04 0.334D-04 0.108D-03 0.571D-04-0.721D-03
 Coeff-Com: -0.176D-03 0.204D-02-0.144D-02-0.121D-02 0.325D-02 0.103D-02
 Coeff-Com: -0.562D-02-0.191D-01 0.320D-01 0.257D-01-0.558D-01-0.106D+00
 Coeff-Com:  0.896D-01 0.104D+01
 Coeff:      0.705D-05-0.195D-04 0.334D-04 0.108D-03 0.571D-04-0.721D-03
 Coeff:     -0.176D-03 0.204D-02-0.144D-02-0.121D-02 0.325D-02 0.103D-02
 Coeff:     -0.562D-02-0.191D-01 0.320D-01 0.257D-01-0.558D-01-0.106D+00
 Coeff:      0.896D-01 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.42D-08 MaxDP=3.27D-05 DE=-3.70D-10 OVMax= 8.36D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.09D-08    CP:  1.00D+00  1.50D+00  1.57D+00  9.93D-01
 E= -3057.96339318603     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318603     IErMin=20 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 5.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05 0.365D-04 0.104D-03-0.197D-03-0.413D-03 0.974D-04
 Coeff-Com:  0.211D-02-0.134D-02-0.284D-02-0.762D-04 0.102D-01 0.536D-02
 Coeff-Com: -0.292D-01-0.131D-01 0.398D-01 0.381D-01-0.547D-01-0.223D+00
 Coeff-Com:  0.134D+00 0.109D+01
 Coeff:      0.160D-05 0.365D-04 0.104D-03-0.197D-03-0.413D-03 0.974D-04
 Coeff:      0.211D-02-0.134D-02-0.284D-02-0.762D-04 0.102D-01 0.536D-02
 Coeff:     -0.292D-01-0.131D-01 0.398D-01 0.381D-01-0.547D-01-0.223D+00
 Coeff:      0.134D+00 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=1.18D-05 DE=-1.38D-10 OVMax= 6.78D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.50D+00  1.62D+00  1.10D+00  1.16D+00
 E= -3057.96339318612     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318612     IErMin=20 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 3.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-05 0.248D-04-0.111D-03 0.782D-04 0.336D-03 0.431D-03
 Coeff-Com: -0.981D-03-0.775D-03-0.269D-03 0.489D-02 0.297D-02-0.739D-02
 Coeff-Com: -0.151D-01 0.739D-02 0.319D-01 0.285D-01-0.879D-01-0.476D+00
 Coeff-Com:  0.114D+00 0.140D+01
 Coeff:     -0.137D-05 0.248D-04-0.111D-03 0.782D-04 0.336D-03 0.431D-03
 Coeff:     -0.981D-03-0.775D-03-0.269D-03 0.489D-02 0.297D-02-0.739D-02
 Coeff:     -0.151D-01 0.739D-02 0.319D-01 0.285D-01-0.879D-01-0.476D+00
 Coeff:      0.114D+00 0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=4.99D-06 DE=-8.64D-11 OVMax= 8.89D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.50D+00  1.65D+00  1.18D+00  1.28D+00
                    CP:  2.04D+00
 E= -3057.96339318597     Delta-E=        0.000000000144 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96339318612     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 2.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04 0.276D-03 0.745D-04-0.542D-03-0.200D-02 0.215D-02
 Coeff-Com:  0.293D-02-0.642D-03-0.109D-01-0.490D-02 0.328D-01 0.983D-02
 Coeff-Com: -0.441D-01-0.312D-01 0.650D-01 0.211D+00-0.219D+00-0.113D+01
 Coeff-Com:  0.115D+00 0.200D+01
 Coeff:     -0.295D-04 0.276D-03 0.745D-04-0.542D-03-0.200D-02 0.215D-02
 Coeff:      0.293D-02-0.642D-03-0.109D-01-0.490D-02 0.328D-01 0.983D-02
 Coeff:     -0.441D-01-0.312D-01 0.650D-01 0.211D+00-0.219D+00-0.113D+01
 Coeff:      0.115D+00 0.200D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.40D-08 MaxDP=6.07D-06 DE= 1.44D-10 OVMax= 1.59D-05

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.00D+00  1.50D+00  1.64D+00  1.17D+00  1.78D+00
                    CP:  3.00D+00  2.10D+00
 E= -3057.96339318624     Delta-E=       -0.000000000272 Rises=F Damp=F
 DIIS: error= 7.66D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96339318624     IErMin=20 ErrMin= 7.66D-08
 ErrMax= 7.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03-0.525D-03-0.594D-03 0.292D-03 0.157D-02 0.258D-03
 Coeff-Com: -0.128D-02-0.563D-02-0.583D-03 0.172D-01 0.831D-02-0.238D-01
 Coeff-Com: -0.284D-01 0.197D-01 0.151D+00 0.129D+00-0.619D+00-0.631D+00
 Coeff-Com:  0.872D+00 0.111D+01
 Coeff:      0.176D-03-0.525D-03-0.594D-03 0.292D-03 0.157D-02 0.258D-03
 Coeff:     -0.128D-02-0.563D-02-0.583D-03 0.172D-01 0.831D-02-0.238D-01
 Coeff:     -0.284D-01 0.197D-01 0.151D+00 0.129D+00-0.619D+00-0.631D+00
 Coeff:      0.872D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=6.87D-06 DE=-2.72D-10 OVMax= 1.07D-05

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.50D+00  1.63D+00  1.17D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00
 E= -3057.96339318622     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96339318624     IErMin=20 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 5.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-03-0.616D-04 0.711D-03-0.752D-04-0.550D-03-0.111D-03
 Coeff-Com:  0.722D-04 0.440D-03-0.703D-03 0.246D-02 0.884D-03-0.684D-02
 Coeff-Com: -0.979D-02 0.173D-01 0.133D+00 0.701D-02-0.332D+00-0.121D+00
 Coeff-Com:  0.435D+00 0.875D+00
 Coeff:     -0.265D-03-0.616D-04 0.711D-03-0.752D-04-0.550D-03-0.111D-03
 Coeff:      0.722D-04 0.440D-03-0.703D-03 0.246D-02 0.884D-03-0.684D-02
 Coeff:     -0.979D-02 0.173D-01 0.133D+00 0.701D-02-0.332D+00-0.121D+00
 Coeff:      0.435D+00 0.875D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.64D-06 DE= 2.36D-11 OVMax= 3.69D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.07D-09    CP:  1.00D+00  1.50D+00  1.63D+00  1.17D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  1.38D+00
 E= -3057.96339318624     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 6.53D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96339318624     IErMin=20 ErrMin= 6.53D-09
 ErrMax= 6.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-04 0.165D-03-0.315D-03-0.220D-03 0.263D-03 0.129D-02
 Coeff-Com:  0.291D-03-0.428D-02-0.111D-02 0.594D-02 0.442D-02-0.857D-02
 Coeff-Com: -0.300D-01 0.226D-01 0.135D+00-0.810D-02-0.205D+00-0.452D-01
 Coeff-Com:  0.277D+00 0.857D+00
 Coeff:      0.478D-04 0.165D-03-0.315D-03-0.220D-03 0.263D-03 0.129D-02
 Coeff:      0.291D-03-0.428D-02-0.111D-02 0.594D-02 0.442D-02-0.857D-02
 Coeff:     -0.300D-01 0.226D-01 0.135D+00-0.810D-02-0.205D+00-0.452D-01
 Coeff:      0.277D+00 0.857D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.54D-09 MaxDP=1.15D-06 DE=-1.73D-11 OVMax= 8.07D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.78D-09    CP:  1.00D+00  1.50D+00  1.63D+00  1.17D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00  1.44D+00  1.03D+00
 E= -3057.96339318623     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.15D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96339318624     IErMin=20 ErrMin= 5.15D-09
 ErrMax= 5.15D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 2.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-04-0.890D-04-0.881D-04 0.141D-03 0.474D-03-0.296D-04
 Coeff-Com: -0.163D-02-0.696D-04 0.206D-02 0.125D-02-0.273D-02-0.878D-02
 Coeff-Com:  0.834D-03 0.328D-01 0.198D-01-0.399D-01-0.434D-01-0.203D-01
 Coeff-Com:  0.156D+00 0.903D+00
 Coeff:      0.578D-04-0.890D-04-0.881D-04 0.141D-03 0.474D-03-0.296D-04
 Coeff:     -0.163D-02-0.696D-04 0.206D-02 0.125D-02-0.273D-02-0.878D-02
 Coeff:      0.834D-03 0.328D-01 0.198D-01-0.399D-01-0.434D-01-0.203D-01
 Coeff:      0.156D+00 0.903D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.63D-10 MaxDP=1.39D-07 DE= 5.46D-12 OVMax= 1.04D-07

 Error on total polarization charges =  0.01664
 SCF Done:  E(UBHandHLYP) =  -3057.96339319     A.U. after   31 cycles
            NFock= 31  Conv=0.76D-09     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053145769389D+03 PE=-1.248238276833D+04 EE= 3.747819919059D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Jun 28 09:51:40 2021, MaxMem=  4294967296 cpu:     20556.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10844429D+03


 **** Warning!!: The largest beta MO coefficient is  0.10776287D+03

 Leave Link  801 at Mon Jun 28 09:51:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Mon Jun 28 09:51:42 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun 28 09:51:42 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun 28 10:13:06 2021, MaxMem=  4294967296 cpu:     20437.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 1.64D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.35D+01 6.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.25D-01 8.22D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.98D-03 3.82D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.91D-05 4.09D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.32D-07 5.03D-05.
    121 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-09 3.76D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.10D-11 3.01D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.22D-13 2.53D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.17D-15 5.28D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 5.98D-16 1.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   997 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun 28 12:36:01 2021, MaxMem=  4294967296 cpu:    136642.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37949-102.72608 -39.75350 -34.83434 -34.82992
 Alpha  occ. eigenvalues --  -34.79567 -19.77197 -19.75198 -19.73196 -19.72165
 Alpha  occ. eigenvalues --  -19.71225 -19.70129 -14.85657 -14.85400 -10.77948
 Alpha  occ. eigenvalues --  -10.77030 -10.66654 -10.66053 -10.61292 -10.61131
 Alpha  occ. eigenvalues --  -10.57922 -10.57821 -10.57756 -10.57298  -9.80252
 Alpha  occ. eigenvalues --   -7.45129  -7.45080  -7.45053  -4.78331  -3.23777
 Alpha  occ. eigenvalues --   -3.22909  -3.16078  -1.32103  -1.30809  -1.22336
 Alpha  occ. eigenvalues --   -1.21054  -1.18500  -1.17363  -1.08622  -1.08111
 Alpha  occ. eigenvalues --   -0.94111  -0.93943  -0.85935  -0.85338  -0.83925
 Alpha  occ. eigenvalues --   -0.80248  -0.80194  -0.75774  -0.74554  -0.70040
 Alpha  occ. eigenvalues --   -0.69334  -0.67566  -0.67038  -0.65710  -0.64730
 Alpha  occ. eigenvalues --   -0.63892  -0.63571  -0.61996  -0.60911  -0.59630
 Alpha  occ. eigenvalues --   -0.59161  -0.58905  -0.57766  -0.56822  -0.55996
 Alpha  occ. eigenvalues --   -0.55725  -0.54409  -0.54189  -0.53776  -0.53055
 Alpha  occ. eigenvalues --   -0.52820  -0.52412  -0.50848  -0.50749  -0.50062
 Alpha  occ. eigenvalues --   -0.49240  -0.47692  -0.47159  -0.46258  -0.46081
 Alpha  occ. eigenvalues --   -0.45166  -0.44877  -0.44486  -0.43741  -0.43434
 Alpha  occ. eigenvalues --   -0.42609  -0.42330  -0.42065  -0.41578  -0.41314
 Alpha  occ. eigenvalues --   -0.40724  -0.40153  -0.39827  -0.37679  -0.33197
 Alpha  occ. eigenvalues --   -0.32971  -0.32757
 Alpha virt. eigenvalues --   -0.00712   0.00469   0.00871   0.01437   0.01565
 Alpha virt. eigenvalues --    0.01837   0.02472   0.02935   0.03427   0.03751
 Alpha virt. eigenvalues --    0.04181   0.04719   0.04856   0.04999   0.05532
 Alpha virt. eigenvalues --    0.06120   0.06330   0.06756   0.06920   0.06981
 Alpha virt. eigenvalues --    0.07662   0.08003   0.08326   0.08493   0.09152
 Alpha virt. eigenvalues --    0.09503   0.09573   0.10250   0.10551   0.10753
 Alpha virt. eigenvalues --    0.10961   0.11618   0.11881   0.12440   0.12644
 Alpha virt. eigenvalues --    0.12914   0.13424   0.13574   0.13850   0.13969
 Alpha virt. eigenvalues --    0.14047   0.14401   0.14480   0.14824   0.15193
 Alpha virt. eigenvalues --    0.15280   0.15815   0.15902   0.15997   0.16224
 Alpha virt. eigenvalues --    0.16453   0.16722   0.16945   0.17331   0.17542
 Alpha virt. eigenvalues --    0.17697   0.17863   0.18090   0.18229   0.18716
 Alpha virt. eigenvalues --    0.18941   0.19207   0.19398   0.19693   0.19898
 Alpha virt. eigenvalues --    0.20184   0.20582   0.20815   0.20897   0.21256
 Alpha virt. eigenvalues --    0.21350   0.21627   0.21856   0.21888   0.22198
 Alpha virt. eigenvalues --    0.22429   0.22968   0.23548   0.23864   0.24176
 Alpha virt. eigenvalues --    0.24509   0.24673   0.24802   0.25318   0.25474
 Alpha virt. eigenvalues --    0.26117   0.26457   0.26733   0.27116   0.27444
 Alpha virt. eigenvalues --    0.27613   0.27917   0.28277   0.28422   0.28624
 Alpha virt. eigenvalues --    0.28930   0.29140   0.29250   0.29701   0.30178
 Alpha virt. eigenvalues --    0.30667   0.30988   0.31489   0.31834   0.32263
 Alpha virt. eigenvalues --    0.32709   0.32779   0.33006   0.33553   0.33857
 Alpha virt. eigenvalues --    0.34740   0.34868   0.35388   0.35779   0.35868
 Alpha virt. eigenvalues --    0.36254   0.36711   0.36796   0.37000   0.37520
 Alpha virt. eigenvalues --    0.37846   0.37974   0.38256   0.38715   0.39236
 Alpha virt. eigenvalues --    0.39873   0.40015   0.40456   0.40835   0.41327
 Alpha virt. eigenvalues --    0.41911   0.42203   0.42240   0.42639   0.43724
 Alpha virt. eigenvalues --    0.44107   0.44846   0.45791   0.46158   0.46466
 Alpha virt. eigenvalues --    0.46967   0.47487   0.48388   0.48900   0.49026
 Alpha virt. eigenvalues --    0.49823   0.50145   0.51070   0.51564   0.52161
 Alpha virt. eigenvalues --    0.52521   0.52663   0.53260   0.54278   0.55052
 Alpha virt. eigenvalues --    0.55218   0.55997   0.56536   0.57185   0.58023
 Alpha virt. eigenvalues --    0.58735   0.59271   0.60006   0.60725   0.61709
 Alpha virt. eigenvalues --    0.61898   0.62520   0.62738   0.62946   0.63651
 Alpha virt. eigenvalues --    0.64136   0.64833   0.64931   0.65360   0.65970
 Alpha virt. eigenvalues --    0.67061   0.68748   0.68887   0.69492   0.69799
 Alpha virt. eigenvalues --    0.70941   0.71137   0.71902   0.72091   0.72834
 Alpha virt. eigenvalues --    0.73219   0.73925   0.74375   0.75133   0.75631
 Alpha virt. eigenvalues --    0.75861   0.76422   0.76921   0.77221   0.77836
 Alpha virt. eigenvalues --    0.78374   0.78690   0.79637   0.80931   0.81243
 Alpha virt. eigenvalues --    0.81568   0.81819   0.82400   0.82876   0.83428
 Alpha virt. eigenvalues --    0.83936   0.84218   0.85082   0.86130   0.86753
 Alpha virt. eigenvalues --    0.87032   0.87987   0.88671   0.89826   0.90773
 Alpha virt. eigenvalues --    0.91940   0.94359   0.95561   0.96201   0.98143
 Alpha virt. eigenvalues --    0.98711   0.99243   0.99742   1.00489   1.01582
 Alpha virt. eigenvalues --    1.04285   1.05530   1.06534   1.07569   1.08498
 Alpha virt. eigenvalues --    1.09289   1.10053   1.11255   1.12281   1.13555
 Alpha virt. eigenvalues --    1.14382   1.14396   1.14848   1.16378   1.17284
 Alpha virt. eigenvalues --    1.17770   1.19506   1.20147   1.20580   1.21004
 Alpha virt. eigenvalues --    1.21821   1.22704   1.23855   1.24460   1.25770
 Alpha virt. eigenvalues --    1.26500   1.27550   1.28362   1.28638   1.29895
 Alpha virt. eigenvalues --    1.30359   1.30884   1.31245   1.33249   1.34258
 Alpha virt. eigenvalues --    1.34798   1.36352   1.36921   1.39090   1.39680
 Alpha virt. eigenvalues --    1.41566   1.41930   1.43320   1.44223   1.44838
 Alpha virt. eigenvalues --    1.47191   1.48687   1.49396   1.51739   1.52398
 Alpha virt. eigenvalues --    1.53881   1.53921   1.55027   1.55393   1.56479
 Alpha virt. eigenvalues --    1.56838   1.57132   1.57593   1.58487   1.59556
 Alpha virt. eigenvalues --    1.61568   1.62061   1.63273   1.63895   1.64328
 Alpha virt. eigenvalues --    1.64913   1.65681   1.66215   1.66488   1.67420
 Alpha virt. eigenvalues --    1.68346   1.68681   1.68712   1.70421   1.70928
 Alpha virt. eigenvalues --    1.71880   1.72389   1.73132   1.73466   1.73696
 Alpha virt. eigenvalues --    1.75273   1.75292   1.75966   1.77048   1.77627
 Alpha virt. eigenvalues --    1.78933   1.79664   1.79945   1.80103   1.81155
 Alpha virt. eigenvalues --    1.81677   1.83462   1.84175   1.84286   1.84904
 Alpha virt. eigenvalues --    1.85218   1.86742   1.87002   1.87653   1.88756
 Alpha virt. eigenvalues --    1.89099   1.90084   1.90282   1.91683   1.92581
 Alpha virt. eigenvalues --    1.93109   1.94513   1.95500   1.97045   1.98719
 Alpha virt. eigenvalues --    2.00431   2.01441   2.01549   2.02645   2.04005
 Alpha virt. eigenvalues --    2.04740   2.05448   2.07863   2.08207   2.08512
 Alpha virt. eigenvalues --    2.09640   2.11098   2.12207   2.12638   2.13614
 Alpha virt. eigenvalues --    2.15427   2.15928   2.17119   2.18090   2.18930
 Alpha virt. eigenvalues --    2.20282   2.20986   2.22305   2.23062   2.23742
 Alpha virt. eigenvalues --    2.24785   2.25796   2.27818   2.28707   2.29764
 Alpha virt. eigenvalues --    2.30103   2.31149   2.31823   2.33083   2.35171
 Alpha virt. eigenvalues --    2.36969   2.37839   2.39061   2.41304   2.43445
 Alpha virt. eigenvalues --    2.44243   2.45637   2.46045   2.46897   2.48549
 Alpha virt. eigenvalues --    2.50505   2.52060   2.53263   2.53435   2.58053
 Alpha virt. eigenvalues --    2.58958   2.59815   2.61651   2.63166   2.63594
 Alpha virt. eigenvalues --    2.64218   2.64553   2.65108   2.65159   2.66145
 Alpha virt. eigenvalues --    2.66218   2.66347   2.67769   2.68451   2.69749
 Alpha virt. eigenvalues --    2.70294   2.71305   2.72694   2.72928   2.73535
 Alpha virt. eigenvalues --    2.74581   2.75209   2.75601   2.77587   2.78116
 Alpha virt. eigenvalues --    2.78792   2.80347   2.80754   2.80961   2.82114
 Alpha virt. eigenvalues --    2.83047   2.84206   2.85570   2.85603   2.87206
 Alpha virt. eigenvalues --    2.88054   2.88844   2.89538   2.91317   2.93510
 Alpha virt. eigenvalues --    2.94114   2.94929   2.98147   2.99122   3.00712
 Alpha virt. eigenvalues --    3.01596   3.03354   3.03604   3.04298   3.06592
 Alpha virt. eigenvalues --    3.08281   3.09063   3.10402   3.12223   3.13069
 Alpha virt. eigenvalues --    3.13962   3.14985   3.17009   3.18057   3.18821
 Alpha virt. eigenvalues --    3.20572   3.21181   3.22899   3.24136   3.25697
 Alpha virt. eigenvalues --    3.27093   3.28525   3.29388   3.30048   3.31272
 Alpha virt. eigenvalues --    3.33300   3.33886   3.35126   3.38467   3.39893
 Alpha virt. eigenvalues --    3.40392   3.40993   3.42303   3.43600   3.45710
 Alpha virt. eigenvalues --    3.46139   3.49843   3.52851   3.60271   3.60972
 Alpha virt. eigenvalues --    3.72887   3.73502   3.75026   3.76419   3.80869
 Alpha virt. eigenvalues --    3.83806   3.86143   3.86981   3.94753   3.94818
 Alpha virt. eigenvalues --    3.95021   3.95227   3.97969   3.98660   3.98972
 Alpha virt. eigenvalues --    3.99671   4.00656   4.01285   4.01756   4.03710
 Alpha virt. eigenvalues --    4.04890   4.06300   4.06677   4.08712   4.09554
 Alpha virt. eigenvalues --    4.13074   4.15872   4.16477   4.17534   4.24958
 Alpha virt. eigenvalues --    4.25115   4.27256   4.32184   4.40448   4.41458
 Alpha virt. eigenvalues --    4.42382   4.46106   4.47632   4.49352   4.54522
 Alpha virt. eigenvalues --    4.89708   4.91638   4.98670   4.99783   5.19618
 Alpha virt. eigenvalues --    5.23151   5.26585   5.28595   5.31914   5.35584
 Alpha virt. eigenvalues --    5.47082   5.48653   5.59197   5.61962   5.64211
 Alpha virt. eigenvalues --    5.67085   5.84697   5.85971   5.87403   5.87903
 Alpha virt. eigenvalues --    6.14418   6.14957   7.65142   7.67367   7.69698
 Alpha virt. eigenvalues --    7.81402   7.88018  10.12960  10.16406  10.22310
 Alpha virt. eigenvalues --   10.30770  24.21289  24.23550  24.26675  24.27510
 Alpha virt. eigenvalues --   24.28435  24.29344  24.41696  24.42171  24.42301
 Alpha virt. eigenvalues --   24.43594  26.42658  26.65133  26.76485  33.05090
 Alpha virt. eigenvalues --   36.11678  36.13578  43.74389  43.78550  43.85758
 Alpha virt. eigenvalues --   50.49578  50.50314  50.53782  50.55975  50.62684
 Alpha virt. eigenvalues --   50.64189 185.57296 217.18995 982.36490
  Beta  occ. eigenvalues -- -325.37946-102.72610 -39.72332 -34.79664 -34.79515
  Beta  occ. eigenvalues --  -34.78798 -19.77192 -19.75187 -19.73033 -19.72004
  Beta  occ. eigenvalues --  -19.71231 -19.70130 -14.85441 -14.85189 -10.77952
  Beta  occ. eigenvalues --  -10.77028 -10.66658 -10.66057 -10.61292 -10.61127
  Beta  occ. eigenvalues --  -10.57921 -10.57821 -10.57756 -10.57296  -9.80254
  Beta  occ. eigenvalues --   -7.45133  -7.45082  -7.45055  -4.71617  -3.14041
  Beta  occ. eigenvalues --   -3.13069  -3.12912  -1.31999  -1.30688  -1.22112
  Beta  occ. eigenvalues --   -1.20822  -1.18508  -1.17361  -1.08284  -1.07771
  Beta  occ. eigenvalues --   -0.94053  -0.93863  -0.85896  -0.85293  -0.83930
  Beta  occ. eigenvalues --   -0.80244  -0.80184  -0.75620  -0.74412  -0.69947
  Beta  occ. eigenvalues --   -0.69159  -0.66731  -0.65565  -0.64756  -0.64693
  Beta  occ. eigenvalues --   -0.63786  -0.63009  -0.61833  -0.59495  -0.59122
  Beta  occ. eigenvalues --   -0.58833  -0.57439  -0.56545  -0.55026  -0.54125
  Beta  occ. eigenvalues --   -0.53908  -0.53087  -0.52842  -0.52312  -0.52006
  Beta  occ. eigenvalues --   -0.51075  -0.50641  -0.50025  -0.49546  -0.49102
  Beta  occ. eigenvalues --   -0.47318  -0.47074  -0.46227  -0.46110  -0.45339
  Beta  occ. eigenvalues --   -0.44622  -0.44129  -0.43843  -0.43539  -0.42893
  Beta  occ. eigenvalues --   -0.42387  -0.42153  -0.41964  -0.41302  -0.40746
  Beta  occ. eigenvalues --   -0.40587  -0.39977  -0.39364  -0.33106  -0.32758
  Beta  occ. eigenvalues --   -0.32749
  Beta virt. eigenvalues --   -0.03101  -0.00665   0.00525   0.01045   0.01484
  Beta virt. eigenvalues --    0.01574   0.01849   0.02481   0.02972   0.03431
  Beta virt. eigenvalues --    0.03755   0.04192   0.04726   0.04859   0.05007
  Beta virt. eigenvalues --    0.05540   0.06130   0.06336   0.06759   0.06934
  Beta virt. eigenvalues --    0.06990   0.07668   0.08008   0.08338   0.08499
  Beta virt. eigenvalues --    0.09155   0.09521   0.09577   0.10259   0.10561
  Beta virt. eigenvalues --    0.10759   0.10983   0.11630   0.11906   0.12449
  Beta virt. eigenvalues --    0.12664   0.12934   0.13454   0.13582   0.13862
  Beta virt. eigenvalues --    0.13978   0.14094   0.14438   0.14500   0.14836
  Beta virt. eigenvalues --    0.15197   0.15292   0.15828   0.15915   0.16019
  Beta virt. eigenvalues --    0.16271   0.16473   0.16731   0.16958   0.17339
  Beta virt. eigenvalues --    0.17551   0.17704   0.17873   0.18172   0.18273
  Beta virt. eigenvalues --    0.18736   0.18972   0.19226   0.19416   0.19716
  Beta virt. eigenvalues --    0.19934   0.20190   0.20598   0.20833   0.20923
  Beta virt. eigenvalues --    0.21271   0.21381   0.21643   0.21906   0.21917
  Beta virt. eigenvalues --    0.22268   0.22443   0.22992   0.23589   0.23880
  Beta virt. eigenvalues --    0.24197   0.24527   0.24683   0.24839   0.25346
  Beta virt. eigenvalues --    0.25495   0.26140   0.26465   0.26745   0.27144
  Beta virt. eigenvalues --    0.27458   0.27662   0.27944   0.28314   0.28441
  Beta virt. eigenvalues --    0.28654   0.28957   0.29152   0.29283   0.29711
  Beta virt. eigenvalues --    0.30220   0.30687   0.31053   0.31545   0.31853
  Beta virt. eigenvalues --    0.32296   0.32768   0.32809   0.33042   0.33606
  Beta virt. eigenvalues --    0.33872   0.34752   0.34892   0.35428   0.35803
  Beta virt. eigenvalues --    0.35930   0.36315   0.36732   0.36838   0.37022
  Beta virt. eigenvalues --    0.37538   0.37886   0.37990   0.38281   0.38743
  Beta virt. eigenvalues --    0.39265   0.39899   0.40096   0.40474   0.40909
  Beta virt. eigenvalues --    0.41348   0.41940   0.42222   0.42322   0.42654
  Beta virt. eigenvalues --    0.43753   0.44171   0.44912   0.45804   0.46207
  Beta virt. eigenvalues --    0.46513   0.47014   0.47555   0.48405   0.48930
  Beta virt. eigenvalues --    0.49054   0.49879   0.50209   0.51106   0.51607
  Beta virt. eigenvalues --    0.52211   0.52559   0.52743   0.53297   0.54373
  Beta virt. eigenvalues --    0.55102   0.55278   0.56079   0.56596   0.57226
  Beta virt. eigenvalues --    0.58066   0.58827   0.59308   0.60033   0.60748
  Beta virt. eigenvalues --    0.61728   0.61935   0.62565   0.62769   0.62964
  Beta virt. eigenvalues --    0.63689   0.64188   0.64857   0.64968   0.65394
  Beta virt. eigenvalues --    0.66012   0.67076   0.68770   0.68909   0.69522
  Beta virt. eigenvalues --    0.69849   0.70969   0.71155   0.71947   0.72105
  Beta virt. eigenvalues --    0.72931   0.73258   0.73932   0.74401   0.75162
  Beta virt. eigenvalues --    0.75670   0.75904   0.76478   0.76942   0.77237
  Beta virt. eigenvalues --    0.77876   0.78402   0.78711   0.79653   0.81017
  Beta virt. eigenvalues --    0.81260   0.81620   0.81838   0.82464   0.82922
  Beta virt. eigenvalues --    0.83474   0.83964   0.84269   0.85104   0.86148
  Beta virt. eigenvalues --    0.86771   0.87057   0.88026   0.88823   0.89862
  Beta virt. eigenvalues --    0.90806   0.91976   0.94514   0.96032   0.96507
  Beta virt. eigenvalues --    0.98214   0.98758   0.99410   0.99781   1.00697
  Beta virt. eigenvalues --    1.01691   1.04370   1.05585   1.06569   1.07660
  Beta virt. eigenvalues --    1.08827   1.09380   1.10110   1.11291   1.12298
  Beta virt. eigenvalues --    1.13630   1.14400   1.14441   1.14900   1.16405
  Beta virt. eigenvalues --    1.17318   1.17796   1.19623   1.20180   1.20640
  Beta virt. eigenvalues --    1.21036   1.21845   1.22749   1.23933   1.24522
  Beta virt. eigenvalues --    1.25816   1.26596   1.27596   1.28404   1.28725
  Beta virt. eigenvalues --    1.29936   1.30409   1.30923   1.31288   1.33328
  Beta virt. eigenvalues --    1.34306   1.34829   1.36431   1.36983   1.39142
  Beta virt. eigenvalues --    1.39747   1.41628   1.41974   1.43376   1.44342
  Beta virt. eigenvalues --    1.45074   1.47262   1.48728   1.49439   1.51757
  Beta virt. eigenvalues --    1.52460   1.53901   1.53998   1.55130   1.55429
  Beta virt. eigenvalues --    1.56522   1.56859   1.57163   1.57634   1.58588
  Beta virt. eigenvalues --    1.59573   1.61590   1.62179   1.63307   1.63972
  Beta virt. eigenvalues --    1.64381   1.65001   1.65771   1.66245   1.66550
  Beta virt. eigenvalues --    1.67440   1.68389   1.68695   1.68745   1.70473
  Beta virt. eigenvalues --    1.71118   1.71938   1.72493   1.73174   1.73714
  Beta virt. eigenvalues --    1.73977   1.75299   1.75376   1.76342   1.77278
  Beta virt. eigenvalues --    1.77744   1.78987   1.79704   1.79970   1.80258
  Beta virt. eigenvalues --    1.81215   1.81791   1.83514   1.84200   1.84358
  Beta virt. eigenvalues --    1.85014   1.85263   1.86874   1.87145   1.87721
  Beta virt. eigenvalues --    1.89024   1.89133   1.90142   1.90340   1.91750
  Beta virt. eigenvalues --    1.92640   1.93175   1.94720   1.95552   1.97236
  Beta virt. eigenvalues --    1.98775   2.00566   2.01537   2.01635   2.02941
  Beta virt. eigenvalues --    2.04133   2.04931   2.05694   2.07959   2.08278
  Beta virt. eigenvalues --    2.08605   2.09804   2.11224   2.12536   2.12723
  Beta virt. eigenvalues --    2.13833   2.15495   2.15987   2.17181   2.18147
  Beta virt. eigenvalues --    2.19049   2.20409   2.21043   2.22399   2.23133
  Beta virt. eigenvalues --    2.23815   2.25001   2.25848   2.28086   2.28812
  Beta virt. eigenvalues --    2.29968   2.30312   2.31307   2.32789   2.33822
  Beta virt. eigenvalues --    2.35789   2.37226   2.38310   2.39236   2.41569
  Beta virt. eigenvalues --    2.43567   2.44336   2.45744   2.46305   2.47193
  Beta virt. eigenvalues --    2.48982   2.51084   2.52099   2.53451   2.53555
  Beta virt. eigenvalues --    2.58094   2.59043   2.59840   2.61753   2.63197
  Beta virt. eigenvalues --    2.63659   2.64237   2.64584   2.65157   2.65219
  Beta virt. eigenvalues --    2.66195   2.66271   2.66419   2.67816   2.68460
  Beta virt. eigenvalues --    2.69864   2.70376   2.71478   2.72865   2.73137
  Beta virt. eigenvalues --    2.73626   2.74632   2.75277   2.75634   2.77661
  Beta virt. eigenvalues --    2.78227   2.78873   2.80409   2.80808   2.81037
  Beta virt. eigenvalues --    2.82154   2.83089   2.84221   2.85603   2.85632
  Beta virt. eigenvalues --    2.87244   2.88078   2.88914   2.89570   2.91359
  Beta virt. eigenvalues --    2.93604   2.94170   2.95023   2.98181   2.99276
  Beta virt. eigenvalues --    3.00783   3.01646   3.03477   3.03798   3.04477
  Beta virt. eigenvalues --    3.06766   3.08346   3.09230   3.10475   3.12290
  Beta virt. eigenvalues --    3.13219   3.14008   3.15078   3.17073   3.18337
  Beta virt. eigenvalues --    3.18953   3.20690   3.21256   3.23016   3.24196
  Beta virt. eigenvalues --    3.25718   3.27126   3.28611   3.29483   3.30101
  Beta virt. eigenvalues --    3.31355   3.33334   3.33961   3.35250   3.38574
  Beta virt. eigenvalues --    3.39988   3.40465   3.41061   3.42365   3.43687
  Beta virt. eigenvalues --    3.45735   3.46195   3.49947   3.52974   3.60312
  Beta virt. eigenvalues --    3.61004   3.72996   3.73639   3.75150   3.76582
  Beta virt. eigenvalues --    3.81021   3.83920   3.86182   3.86994   3.94754
  Beta virt. eigenvalues --    3.94840   3.95032   3.95232   3.97983   3.98673
  Beta virt. eigenvalues --    3.99116   3.99821   4.00882   4.01648   4.02122
  Beta virt. eigenvalues --    4.04038   4.05975   4.08011   4.08949   4.10124
  Beta virt. eigenvalues --    4.10782   4.13508   4.17540   4.19914   4.20030
  Beta virt. eigenvalues --    4.25051   4.26159   4.27880   4.32449   4.41303
  Beta virt. eigenvalues --    4.42299   4.43004   4.46196   4.47703   4.49664
  Beta virt. eigenvalues --    4.54785   4.89838   4.91762   4.98784   4.99896
  Beta virt. eigenvalues --    5.19617   5.23158   5.26606   5.28716   5.31934
  Beta virt. eigenvalues --    5.35720   5.47370   5.48976   5.59208   5.62000
  Beta virt. eigenvalues --    5.64242   5.67099   5.84713   5.86015   5.87410
  Beta virt. eigenvalues --    5.87946   6.14550   6.15083   7.67130   7.68875
  Beta virt. eigenvalues --    7.71571   7.89847   7.92754  10.13212  10.20285
  Beta virt. eigenvalues --   10.23460  10.34715  24.21287  24.23549  24.26672
  Beta virt. eigenvalues --   24.27508  24.28436  24.29344  24.41696  24.42171
  Beta virt. eigenvalues --   24.42302  24.43594  26.42657  26.65132  26.76482
  Beta virt. eigenvalues --   33.08022  36.11860  36.13760  43.77479  43.79526
  Beta virt. eigenvalues --   43.88792  50.49601  50.50335  50.53797  50.55973
  Beta virt. eigenvalues --   50.62792  50.64292 185.58330 217.18993 982.36683
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.561231  -3.726738  -0.292803  -0.010090   0.081899  -0.117128
     2  C   -3.726738   8.389028  -0.183934  -0.009874  -0.115102   0.097065
     3  C   -0.292803  -0.183934   6.193928   0.399887   0.411062   0.385748
     4  H   -0.010090  -0.009874   0.399887   0.558707  -0.016555  -0.048073
     5  H    0.081899  -0.115102   0.411062  -0.016555   0.527353  -0.034745
     6  H   -0.117128   0.097065   0.385748  -0.048073  -0.034745   0.533659
     7  C    0.632218  -0.523516  -0.441534  -0.009875  -0.002989  -0.018916
     8  H   -0.128500  -0.047527   0.025806  -0.004191   0.005867  -0.001102
     9  H    0.061824   0.062603  -0.018198  -0.001342   0.001914   0.003590
    10  H   -0.028246  -0.054781   0.018500  -0.000406  -0.003986   0.006999
    11  C   -4.918347   0.629188   0.432519   0.016878  -0.002065   0.004599
    12  O    0.238944   0.007757   0.002487   0.001278   0.000091   0.001041
    13  N   -1.493535   0.236369   0.201503  -0.002193  -0.008941   0.011938
    14  H   -0.145225   0.062446   0.005445  -0.001556  -0.000418   0.001391
    15  H   -0.003629   0.011694  -0.050841   0.001446   0.001121  -0.000365
    16  Cu  -1.052275   0.215902  -0.211629  -0.005548  -0.006193   0.000840
    17  H    0.029158  -0.001282  -0.000716  -0.000079   0.000009  -0.000023
    18  H   -0.003505   0.000134   0.000053   0.000004  -0.000001   0.000004
    19  H    0.000622  -0.000001  -0.000006   0.000000   0.000000   0.000000
    20  C   -0.007673   0.000829  -0.000067   0.000001  -0.000001   0.000006
    21  C    0.120835   0.006070   0.000640   0.000103   0.000063  -0.000258
    22  H    0.000873  -0.000084   0.000025   0.000002   0.000000   0.000000
    23  C   -0.017155  -0.000164   0.000352  -0.000016  -0.000001   0.000029
    24  H   -0.002405   0.000694  -0.000259  -0.000046   0.000007   0.000004
    25  O    0.002063  -0.000103  -0.000002   0.000001   0.000000   0.000002
    26  C   -0.079628  -0.034061  -0.005480   0.000340  -0.000322   0.000451
    27  H   -0.000064  -0.000004  -0.000003   0.000000   0.000000   0.000000
    28  N   -0.016533   0.019854  -0.004949   0.000365  -0.000062  -0.000566
    29  C   -0.300047   0.045769  -0.003348  -0.000491  -0.000044   0.000211
    30  O   -0.047897   0.005829  -0.001151  -0.000019  -0.000031   0.000024
    31  H   -0.004188   0.000304  -0.000058  -0.000007  -0.000001   0.000013
    32  H   -0.000007   0.000113   0.000008   0.000002   0.000000   0.000000
    33  O    0.019642   0.010312   0.003957  -0.000554   0.000193   0.000103
    34  O    0.001267  -0.000165  -0.000016   0.000000   0.000001  -0.000001
    35  Cl  -0.018013   0.019974   0.007720   0.000282  -0.000190   0.000511
    36  H   -0.000052  -0.000093  -0.000051  -0.000001   0.000002  -0.000001
    37  H    0.024848  -0.003386   0.001521   0.000421  -0.000009  -0.000090
    38  H   -0.025422   0.002681   0.000423   0.000241  -0.000011  -0.000023
    39  H    0.004068   0.002041   0.000614   0.000025  -0.000019  -0.000016
    40  H   -0.153641   0.590689  -0.066276  -0.010863  -0.014295   0.009433
    41  H    0.656028  -0.036134  -0.124253  -0.007279   0.004324  -0.003351
    42  O   -0.005838  -0.034530   0.072452   0.002347   0.001521  -0.010216
    43  H   -0.085252   0.014403  -0.011700   0.000316  -0.000384  -0.000710
    44  H   -0.011359  -0.000199  -0.000283  -0.000005  -0.000012   0.000018
    45  H    0.016302  -0.001146   0.000431  -0.000091   0.000049   0.000026
    46  H    0.009224  -0.004896   0.001615   0.000390  -0.000035  -0.000137
               7          8          9         10         11         12
     1  C    0.632218  -0.128500   0.061824  -0.028246  -4.918347   0.238944
     2  C   -0.523516  -0.047527   0.062603  -0.054781   0.629188   0.007757
     3  C   -0.441534   0.025806  -0.018198   0.018500   0.432519   0.002487
     4  H   -0.009875  -0.004191  -0.001342  -0.000406   0.016878   0.001278
     5  H   -0.002989   0.005867   0.001914  -0.003986  -0.002065   0.000091
     6  H   -0.018916  -0.001102   0.003590   0.006999   0.004599   0.001041
     7  C    6.309829   0.326398   0.374476   0.389348  -0.476750  -0.017426
     8  H    0.326398   0.692593  -0.066487  -0.025382   0.093294   0.004405
     9  H    0.374476  -0.066487   0.524722  -0.021479  -0.094748   0.003420
    10  H    0.389348  -0.025382  -0.021479   0.510371   0.006393  -0.000256
    11  C   -0.476750   0.093294  -0.094748   0.006393   9.778249   0.194781
    12  O   -0.017426   0.004405   0.003420  -0.000256   0.194781   7.835995
    13  N   -0.090773   0.030853  -0.035235   0.016566   0.859804  -0.039289
    14  H    0.002132   0.004809  -0.000696   0.000372  -0.040853  -0.002063
    15  H    0.021047  -0.000611   0.000794  -0.003832  -0.041677  -0.012699
    16  Cu   0.212087   0.027638   0.009753  -0.000973  -1.108491   0.152996
    17  H    0.000660  -0.000013   0.000116  -0.000009  -0.016297  -0.000575
    18  H   -0.000133   0.000022  -0.000007   0.000002   0.003542   0.000217
    19  H    0.000003  -0.000012   0.000003   0.000000  -0.000541  -0.000029
    20  C   -0.000119  -0.000048   0.000021  -0.000006  -0.007553  -0.002002
    21  C    0.004101  -0.002891   0.000419   0.000105  -0.019490   0.016074
    22  H   -0.000019   0.000035  -0.000007   0.000001   0.000341   0.000082
    23  C   -0.000253   0.000595  -0.000102   0.000002   0.016216   0.001413
    24  H    0.000237   0.000033   0.000029  -0.000007  -0.002052  -0.000252
    25  O   -0.000083   0.000193  -0.000026  -0.000001  -0.001522   0.000483
    26  C   -0.013887   0.002695  -0.000631  -0.000608  -0.132877  -0.062547
    27  H    0.000018  -0.000011   0.000001   0.000000  -0.000240  -0.000029
    28  N    0.012467  -0.007524   0.000830   0.000384  -0.117841  -0.002511
    29  C    0.007063  -0.008586   0.001365   0.000336   0.027126  -0.034475
    30  O    0.001993  -0.002069   0.000080   0.000096  -0.026065  -0.012126
    31  H    0.000080  -0.000008  -0.000025   0.000003   0.000927  -0.000025
    32  H   -0.000010  -0.000015   0.000001   0.000000  -0.000195   0.000039
    33  O   -0.001971  -0.000401  -0.000104   0.000098   0.085777  -0.007316
    34  O   -0.000227   0.000436  -0.000029  -0.000025   0.001352  -0.001032
    35  Cl  -0.046866   0.015655  -0.000683   0.000691   0.160266   0.006151
    36  H    0.000027  -0.000005   0.000029  -0.000007  -0.001235  -0.000460
    37  H   -0.000158  -0.000068  -0.000058   0.000066  -0.015387   0.003655
    38  H   -0.001219   0.000056  -0.000027  -0.000016   0.027718  -0.000464
    39  H   -0.000394  -0.001501  -0.000015   0.000196  -0.005063   0.001142
    40  H   -0.061158  -0.031489   0.012550   0.001655  -0.031263  -0.001264
    41  H    0.051852   0.001549   0.002396  -0.005576  -0.180328  -0.015216
    42  O   -0.046601   0.001163   0.004919   0.000636   0.389551  -0.080922
    43  H    0.002801   0.001855  -0.004041   0.000055   0.077209  -0.006602
    44  H   -0.000397  -0.000283   0.000023  -0.000014  -0.004630  -0.002860
    45  H    0.000068   0.001497   0.000127  -0.000087   0.004117   0.004001
    46  H   -0.002850  -0.001780  -0.000018   0.000061   0.028689   0.000495
              13         14         15         16         17         18
     1  C   -1.493535  -0.145225  -0.003629  -1.052275   0.029158  -0.003505
     2  C    0.236369   0.062446   0.011694   0.215902  -0.001282   0.000134
     3  C    0.201503   0.005445  -0.050841  -0.211629  -0.000716   0.000053
     4  H   -0.002193  -0.001556   0.001446  -0.005548  -0.000079   0.000004
     5  H   -0.008941  -0.000418   0.001121  -0.006193   0.000009  -0.000001
     6  H    0.011938   0.001391  -0.000365   0.000840  -0.000023   0.000004
     7  C   -0.090773   0.002132   0.021047   0.212087   0.000660  -0.000133
     8  H    0.030853   0.004809  -0.000611   0.027638  -0.000013   0.000022
     9  H   -0.035235  -0.000696   0.000794   0.009753   0.000116  -0.000007
    10  H    0.016566   0.000372  -0.003832  -0.000973  -0.000009   0.000002
    11  C    0.859804  -0.040853  -0.041677  -1.108491  -0.016297   0.003542
    12  O   -0.039289  -0.002063  -0.012699   0.152996  -0.000575   0.000217
    13  N    7.319398   0.331752   0.309075  -0.646782  -0.005097   0.001857
    14  H    0.331752   0.361798  -0.031826   0.135806  -0.000814  -0.000004
    15  H    0.309075  -0.031826   0.418529  -0.007107   0.000920   0.000020
    16  Cu  -0.646782   0.135806  -0.007107  33.854925  -0.017713   0.014321
    17  H   -0.005097  -0.000814   0.000920  -0.017713   0.522300  -0.013029
    18  H    0.001857  -0.000004   0.000020   0.014321  -0.013029   0.562940
    19  H   -0.000277   0.000005   0.000068  -0.008383   0.005278  -0.039259
    20  C   -0.005836   0.001186   0.001190  -0.158421  -0.129575   0.395825
    21  C   -0.010132  -0.013193  -0.007393   0.380714   0.571912  -0.012892
    22  H    0.001497  -0.000024  -0.000127   0.012418   0.008886  -0.000296
    23  C    0.006396   0.001759  -0.003612   0.155843  -0.135442   0.008815
    24  H   -0.005792   0.000973   0.000198   0.016842  -0.004681  -0.006659
    25  O    0.002347   0.000103   0.000542  -0.032169   0.004342  -0.004974
    26  C    0.085291   0.012561   0.059754  -1.082016   0.097231  -0.068012
    27  H   -0.000480  -0.000007  -0.000048  -0.003895  -0.013213  -0.027887
    28  N   -0.112700   0.005369   0.016365  -0.119198  -0.021996  -0.015424
    29  C   -0.200906   0.009153  -0.014666  -0.621495  -0.108909   0.015555
    30  O   -0.014220   0.000903   0.002839   0.250257  -0.007918   0.004058
    31  H   -0.001190   0.000088   0.000109  -0.045059  -0.000305  -0.004040
    32  H    0.000059  -0.000076  -0.000013  -0.005648  -0.012289   0.002899
    33  O   -0.061781   0.002151  -0.002912  -0.028374   0.008643   0.001255
    34  O    0.000647  -0.000171   0.001020   0.030625  -0.001213   0.001751
    35  Cl   0.128978  -0.008037   0.067915  -1.023246   0.000640  -0.001355
    36  H   -0.000155  -0.000045   0.000523   0.001240   0.000085   0.000279
    37  H    0.019654  -0.003403   0.000342  -0.015673  -0.003141   0.000950
    38  H    0.002162   0.000726  -0.000041  -0.007907  -0.001771  -0.000423
    39  H    0.003410   0.000690  -0.005810   0.003901   0.000091   0.000068
    40  H   -0.044475   0.004387  -0.007662   0.043941   0.000095  -0.000018
    41  H   -0.154419  -0.008147   0.010236   0.055493   0.003989  -0.000372
    42  O    0.012051  -0.000037   0.000172  -0.080675  -0.000147  -0.000044
    43  H    0.003631  -0.001068   0.000613   0.000680  -0.000075   0.000004
    44  H   -0.002113   0.000196   0.003570  -0.131627   0.022290  -0.009154
    45  H    0.003815  -0.000643  -0.005230   0.133948  -0.003271   0.000018
    46  H    0.019610  -0.013602   0.002978  -0.054384  -0.006747   0.002960
              19         20         21         22         23         24
     1  C    0.000622  -0.007673   0.120835   0.000873  -0.017155  -0.002405
     2  C   -0.000001   0.000829   0.006070  -0.000084  -0.000164   0.000694
     3  C   -0.000006  -0.000067   0.000640   0.000025   0.000352  -0.000259
     4  H    0.000000   0.000001   0.000103   0.000002  -0.000016  -0.000046
     5  H    0.000000  -0.000001   0.000063   0.000000  -0.000001   0.000007
     6  H    0.000000   0.000006  -0.000258   0.000000   0.000029   0.000004
     7  C    0.000003  -0.000119   0.004101  -0.000019  -0.000253   0.000237
     8  H   -0.000012  -0.000048  -0.002891   0.000035   0.000595   0.000033
     9  H    0.000003   0.000021   0.000419  -0.000007  -0.000102   0.000029
    10  H    0.000000  -0.000006   0.000105   0.000001   0.000002  -0.000007
    11  C   -0.000541  -0.007553  -0.019490   0.000341   0.016216  -0.002052
    12  O   -0.000029  -0.002002   0.016074   0.000082   0.001413  -0.000252
    13  N   -0.000277  -0.005836  -0.010132   0.001497   0.006396  -0.005792
    14  H    0.000005   0.001186  -0.013193  -0.000024   0.001759   0.000973
    15  H    0.000068   0.001190  -0.007393  -0.000127  -0.003612   0.000198
    16  Cu  -0.008383  -0.158421   0.380714   0.012418   0.155843   0.016842
    17  H    0.005278  -0.129575   0.571912   0.008886  -0.135442  -0.004681
    18  H   -0.039259   0.395825  -0.012892  -0.000296   0.008815  -0.006659
    19  H    0.507914   0.340607   0.077051   0.009160  -0.012503  -0.002434
    20  C    0.340607   6.404707  -0.969930  -0.037331  -0.239956   0.037884
    21  C    0.077051  -0.969930  16.169400   0.118653  -0.966261  -0.113092
    22  H    0.009160  -0.037331   0.118653   0.524050   0.348092  -0.050783
    23  C   -0.012503  -0.239956  -0.966261   0.348092   6.614000   0.413643
    24  H   -0.002434   0.037884  -0.113092  -0.050783   0.413643   0.597618
    25  O   -0.002394  -0.008406  -0.043079   0.001658   0.009939  -0.001137
    26  C    0.011112   0.283643 -15.601834  -0.040058   0.810883  -0.019679
    27  H   -0.029247   0.451246  -0.088818  -0.000153   0.004164   0.002976
    28  N    0.001430   0.010161   2.185285  -0.002620  -0.054888   0.004483
    29  C   -0.043438   0.375745   3.820808  -0.030113  -0.690269   0.019597
    30  O   -0.002280   0.006708   0.056375  -0.000217   0.012048  -0.002284
    31  H   -0.001276   0.011919   0.009446  -0.000901  -0.006736   0.000778
    32  H    0.002208   0.012742   0.009159  -0.029104   0.387409  -0.022705
    33  O   -0.000476   0.019589   0.083617  -0.001375  -0.012310   0.000377
    34  O    0.000112  -0.001194  -0.002147  -0.000055   0.002018   0.000028
    35  Cl   0.000513   0.001845  -0.055994  -0.000438  -0.006556   0.000977
    36  H    0.000032  -0.000022  -0.000354  -0.000002  -0.000155   0.000011
    37  H   -0.000014  -0.001370  -0.007697   0.000365   0.000603  -0.001283
    38  H    0.000123  -0.000213   0.011079   0.000022   0.000226   0.000301
    39  H   -0.000251  -0.002230   0.005097   0.000170  -0.000467  -0.000345
    40  H    0.000003  -0.000005   0.001037  -0.000029  -0.000278   0.000197
    41  H    0.000034  -0.000015   0.002377  -0.000121  -0.002665   0.001272
    42  O    0.000001  -0.000008   0.000596  -0.000001  -0.000016   0.000004
    43  H   -0.000002  -0.000103   0.000632   0.000001   0.000015   0.000002
    44  H    0.006534  -0.022723  -0.446486  -0.000778  -0.082629  -0.001655
    45  H   -0.000300   0.010145  -0.029972  -0.000093   0.027266   0.007669
    46  H   -0.001450  -0.019030   0.315237   0.000617  -0.017891  -0.008909
              25         26         27         28         29         30
     1  C    0.002063  -0.079628  -0.000064  -0.016533  -0.300047  -0.047897
     2  C   -0.000103  -0.034061  -0.000004   0.019854   0.045769   0.005829
     3  C   -0.000002  -0.005480  -0.000003  -0.004949  -0.003348  -0.001151
     4  H    0.000001   0.000340   0.000000   0.000365  -0.000491  -0.000019
     5  H    0.000000  -0.000322   0.000000  -0.000062  -0.000044  -0.000031
     6  H    0.000002   0.000451   0.000000  -0.000566   0.000211   0.000024
     7  C   -0.000083  -0.013887   0.000018   0.012467   0.007063   0.001993
     8  H    0.000193   0.002695  -0.000011  -0.007524  -0.008586  -0.002069
     9  H   -0.000026  -0.000631   0.000001   0.000830   0.001365   0.000080
    10  H   -0.000001  -0.000608   0.000000   0.000384   0.000336   0.000096
    11  C   -0.001522  -0.132877  -0.000240  -0.117841   0.027126  -0.026065
    12  O    0.000483  -0.062547  -0.000029  -0.002511  -0.034475  -0.012126
    13  N    0.002347   0.085291  -0.000480  -0.112700  -0.200906  -0.014220
    14  H    0.000103   0.012561  -0.000007   0.005369   0.009153   0.000903
    15  H    0.000542   0.059754  -0.000048   0.016365  -0.014666   0.002839
    16  Cu  -0.032169  -1.082016  -0.003895  -0.119198  -0.621495   0.250257
    17  H    0.004342   0.097231  -0.013213  -0.021996  -0.108909  -0.007918
    18  H   -0.004974  -0.068012  -0.027887  -0.015424   0.015555   0.004058
    19  H   -0.002394   0.011112  -0.029247   0.001430  -0.043438  -0.002280
    20  C   -0.008406   0.283643   0.451246   0.010161   0.375745   0.006708
    21  C   -0.043079 -15.601834  -0.088818   2.185285   3.820808   0.056375
    22  H    0.001658  -0.040058  -0.000153  -0.002620  -0.030113  -0.000217
    23  C    0.009939   0.810883   0.004164  -0.054888  -0.690269   0.012048
    24  H   -0.001137  -0.019679   0.002976   0.004483   0.019597  -0.002284
    25  O    7.755161   0.134367   0.000430   0.001071   0.232098  -0.114165
    26  C    0.134367  37.438062  -0.015595  -4.652852 -11.125681  -0.107156
    27  H    0.000430  -0.015595   0.520314   0.007630   0.015895   0.000854
    28  N    0.001071  -4.652852   0.007630   7.783681   1.298176   0.007062
    29  C    0.232098 -11.125681   0.015895   1.298176  13.183774   0.376263
    30  O   -0.114165  -0.107156   0.000854   0.007062   0.376263   7.795335
    31  H    0.256299  -0.159532   0.000706   0.006635   0.167681  -0.003358
    32  H    0.000198  -0.090814  -0.002004   0.021071   0.025717   0.000938
    33  O    0.000332  -0.150913   0.001100  -0.020594   0.024933  -0.011384
    34  O   -0.029002   0.099301  -0.000275  -0.005531  -0.065505   0.010842
    35  Cl   0.011157   0.314748  -0.000170   0.079486  -0.106675  -0.019779
    36  H    0.000653  -0.000057  -0.000066   0.000657  -0.005077  -0.001701
    37  H    0.000060   0.019400  -0.000192   0.005726  -0.008709  -0.001784
    38  H   -0.000019  -0.008820   0.000100   0.003533  -0.004803   0.002075
    39  H    0.003098   0.010292   0.000154  -0.002723  -0.020712   0.000074
    40  H   -0.000026  -0.003726   0.000008   0.000753   0.004017   0.000380
    41  H   -0.000087  -0.003168   0.000031  -0.002466   0.003557  -0.000165
    42  O   -0.000009  -0.003172   0.000002   0.001159   0.001993   0.000175
    43  H   -0.000047  -0.002760   0.000001   0.000050   0.000952  -0.000004
    44  H   -0.015006   1.521385  -0.000931  -0.239757  -0.402512  -0.010589
    45  H   -0.001910  -0.076093  -0.000054   0.324103  -0.005297  -0.016402
    46  H    0.001697  -0.422782   0.001233   0.386038   0.052410   0.012475
              31         32         33         34         35         36
     1  C   -0.004188  -0.000007   0.019642   0.001267  -0.018013  -0.000052
     2  C    0.000304   0.000113   0.010312  -0.000165   0.019974  -0.000093
     3  C   -0.000058   0.000008   0.003957  -0.000016   0.007720  -0.000051
     4  H   -0.000007   0.000002  -0.000554   0.000000   0.000282  -0.000001
     5  H   -0.000001   0.000000   0.000193   0.000001  -0.000190   0.000002
     6  H    0.000013   0.000000   0.000103  -0.000001   0.000511  -0.000001
     7  C    0.000080  -0.000010  -0.001971  -0.000227  -0.046866   0.000027
     8  H   -0.000008  -0.000015  -0.000401   0.000436   0.015655  -0.000005
     9  H   -0.000025   0.000001  -0.000104  -0.000029  -0.000683   0.000029
    10  H    0.000003   0.000000   0.000098  -0.000025   0.000691  -0.000007
    11  C    0.000927  -0.000195   0.085777   0.001352   0.160266  -0.001235
    12  O   -0.000025   0.000039  -0.007316  -0.001032   0.006151  -0.000460
    13  N   -0.001190   0.000059  -0.061781   0.000647   0.128978  -0.000155
    14  H    0.000088  -0.000076   0.002151  -0.000171  -0.008037  -0.000045
    15  H    0.000109  -0.000013  -0.002912   0.001020   0.067915   0.000523
    16  Cu  -0.045059  -0.005648  -0.028374   0.030625  -1.023246   0.001240
    17  H   -0.000305  -0.012289   0.008643  -0.001213   0.000640   0.000085
    18  H   -0.004040   0.002899   0.001255   0.001751  -0.001355   0.000279
    19  H   -0.001276   0.002208  -0.000476   0.000112   0.000513   0.000032
    20  C    0.011919   0.012742   0.019589  -0.001194   0.001845  -0.000022
    21  C    0.009446   0.009159   0.083617  -0.002147  -0.055994  -0.000354
    22  H   -0.000901  -0.029104  -0.001375  -0.000055  -0.000438  -0.000002
    23  C   -0.006736   0.387409  -0.012310   0.002018  -0.006556  -0.000155
    24  H    0.000778  -0.022705   0.000377   0.000028   0.000977   0.000011
    25  O    0.256299   0.000198   0.000332  -0.029002   0.011157   0.000653
    26  C   -0.159532  -0.090814  -0.150913   0.099301   0.314748  -0.000057
    27  H    0.000706  -0.002004   0.001100  -0.000275  -0.000170  -0.000066
    28  N    0.006635   0.021071  -0.020594  -0.005531   0.079486   0.000657
    29  C    0.167681   0.025717   0.024933  -0.065505  -0.106675  -0.005077
    30  O   -0.003358   0.000938  -0.011384   0.010842  -0.019779  -0.001701
    31  H    0.336280  -0.000143   0.000065  -0.009698   0.005214   0.001818
    32  H   -0.000143   0.526226   0.001549   0.000070  -0.000253   0.000004
    33  O    0.000065   0.001549   7.897802  -0.000098  -0.003308   0.000024
    34  O   -0.009698   0.000070  -0.000098   7.890913  -0.027226   0.326312
    35  Cl   0.005214  -0.000253  -0.003308  -0.027226  18.243272  -0.002534
    36  H    0.001818   0.000004   0.000024   0.326312  -0.002534   0.385823
    37  H   -0.000015  -0.000563   0.307908   0.000010   0.001228   0.000012
    38  H   -0.000118   0.000282   0.323254  -0.000013   0.000818  -0.000026
    39  H    0.000460   0.000007   0.000020   0.308803   0.053063  -0.015273
    40  H    0.000012   0.000002   0.001080  -0.000037  -0.000603  -0.000016
    41  H    0.000050  -0.000072  -0.000592   0.000090  -0.005410   0.000036
    42  O    0.000059   0.000001  -0.003319  -0.000024   0.003510   0.000011
    43  H    0.000004  -0.000002  -0.000158   0.000154   0.000723   0.000017
    44  H    0.005948  -0.002282  -0.000805  -0.002149   0.022682   0.000222
    45  H   -0.000115  -0.000081  -0.001712   0.001999  -0.006290   0.000072
    46  H   -0.000816   0.001551   0.010585  -0.000334   0.002567  -0.000001
              37         38         39         40         41         42
     1  C    0.024848  -0.025422   0.004068  -0.153641   0.656028  -0.005838
     2  C   -0.003386   0.002681   0.002041   0.590689  -0.036134  -0.034530
     3  C    0.001521   0.000423   0.000614  -0.066276  -0.124253   0.072452
     4  H    0.000421   0.000241   0.000025  -0.010863  -0.007279   0.002347
     5  H   -0.000009  -0.000011  -0.000019  -0.014295   0.004324   0.001521
     6  H   -0.000090  -0.000023  -0.000016   0.009433  -0.003351  -0.010216
     7  C   -0.000158  -0.001219  -0.000394  -0.061158   0.051852  -0.046601
     8  H   -0.000068   0.000056  -0.001501  -0.031489   0.001549   0.001163
     9  H   -0.000058  -0.000027  -0.000015   0.012550   0.002396   0.004919
    10  H    0.000066  -0.000016   0.000196   0.001655  -0.005576   0.000636
    11  C   -0.015387   0.027718  -0.005063  -0.031263  -0.180328   0.389551
    12  O    0.003655  -0.000464   0.001142  -0.001264  -0.015216  -0.080922
    13  N    0.019654   0.002162   0.003410  -0.044475  -0.154419   0.012051
    14  H   -0.003403   0.000726   0.000690   0.004387  -0.008147  -0.000037
    15  H    0.000342  -0.000041  -0.005810  -0.007662   0.010236   0.000172
    16  Cu  -0.015673  -0.007907   0.003901   0.043941   0.055493  -0.080675
    17  H   -0.003141  -0.001771   0.000091   0.000095   0.003989  -0.000147
    18  H    0.000950  -0.000423   0.000068  -0.000018  -0.000372  -0.000044
    19  H   -0.000014   0.000123  -0.000251   0.000003   0.000034   0.000001
    20  C   -0.001370  -0.000213  -0.002230  -0.000005  -0.000015  -0.000008
    21  C   -0.007697   0.011079   0.005097   0.001037   0.002377   0.000596
    22  H    0.000365   0.000022   0.000170  -0.000029  -0.000121  -0.000001
    23  C    0.000603   0.000226  -0.000467  -0.000278  -0.002665  -0.000016
    24  H   -0.001283   0.000301  -0.000345   0.000197   0.001272   0.000004
    25  O    0.000060  -0.000019   0.003098  -0.000026  -0.000087  -0.000009
    26  C    0.019400  -0.008820   0.010292  -0.003726  -0.003168  -0.003172
    27  H   -0.000192   0.000100   0.000154   0.000008   0.000031   0.000002
    28  N    0.005726   0.003533  -0.002723   0.000753  -0.002466   0.001159
    29  C   -0.008709  -0.004803  -0.020712   0.004017   0.003557   0.001993
    30  O   -0.001784   0.002075   0.000074   0.000380  -0.000165   0.000175
    31  H   -0.000015  -0.000118   0.000460   0.000012   0.000050   0.000059
    32  H   -0.000563   0.000282   0.000007   0.000002  -0.000072   0.000001
    33  O    0.307908   0.323254   0.000020   0.001080  -0.000592  -0.003319
    34  O    0.000010  -0.000013   0.308803  -0.000037   0.000090  -0.000024
    35  Cl   0.001228   0.000818   0.053063  -0.000603  -0.005410   0.003510
    36  H    0.000012  -0.000026  -0.015273  -0.000016   0.000036   0.000011
    37  H    0.396334  -0.029500  -0.000007  -0.000339  -0.004232   0.000502
    38  H   -0.029500   0.382469   0.000247  -0.000116  -0.001004  -0.000490
    39  H   -0.000007   0.000247   0.426834   0.000198  -0.000464  -0.000134
    40  H   -0.000339  -0.000116   0.000198   0.534255  -0.000210   0.001193
    41  H   -0.004232  -0.001004  -0.000464  -0.000210   0.445252  -0.026519
    42  O    0.000502  -0.000490  -0.000134   0.001193  -0.026519   7.714538
    43  H   -0.000105   0.000628  -0.000305  -0.000887   0.008113   0.247762
    44  H   -0.000513  -0.000129   0.001029   0.000032   0.000321  -0.000026
    45  H    0.001257  -0.000077  -0.002726   0.000087   0.000877   0.000157
    46  H   -0.002741   0.000784   0.000815  -0.000448  -0.002438   0.000134
              43         44         45         46
     1  C   -0.085252  -0.011359   0.016302   0.009224
     2  C    0.014403  -0.000199  -0.001146  -0.004896
     3  C   -0.011700  -0.000283   0.000431   0.001615
     4  H    0.000316  -0.000005  -0.000091   0.000390
     5  H   -0.000384  -0.000012   0.000049  -0.000035
     6  H   -0.000710   0.000018   0.000026  -0.000137
     7  C    0.002801  -0.000397   0.000068  -0.002850
     8  H    0.001855  -0.000283   0.001497  -0.001780
     9  H   -0.004041   0.000023   0.000127  -0.000018
    10  H    0.000055  -0.000014  -0.000087   0.000061
    11  C    0.077209  -0.004630   0.004117   0.028689
    12  O   -0.006602  -0.002860   0.004001   0.000495
    13  N    0.003631  -0.002113   0.003815   0.019610
    14  H   -0.001068   0.000196  -0.000643  -0.013602
    15  H    0.000613   0.003570  -0.005230   0.002978
    16  Cu   0.000680  -0.131627   0.133948  -0.054384
    17  H   -0.000075   0.022290  -0.003271  -0.006747
    18  H    0.000004  -0.009154   0.000018   0.002960
    19  H   -0.000002   0.006534  -0.000300  -0.001450
    20  C   -0.000103  -0.022723   0.010145  -0.019030
    21  C    0.000632  -0.446486  -0.029972   0.315237
    22  H    0.000001  -0.000778  -0.000093   0.000617
    23  C    0.000015  -0.082629   0.027266  -0.017891
    24  H    0.000002  -0.001655   0.007669  -0.008909
    25  O   -0.000047  -0.015006  -0.001910   0.001697
    26  C   -0.002760   1.521385  -0.076093  -0.422782
    27  H    0.000001  -0.000931  -0.000054   0.001233
    28  N    0.000050  -0.239757   0.324103   0.386038
    29  C    0.000952  -0.402512  -0.005297   0.052410
    30  O   -0.000004  -0.010589  -0.016402   0.012475
    31  H    0.000004   0.005948  -0.000115  -0.000816
    32  H   -0.000002  -0.002282  -0.000081   0.001551
    33  O   -0.000158  -0.000805  -0.001712   0.010585
    34  O    0.000154  -0.002149   0.001999  -0.000334
    35  Cl   0.000723   0.022682  -0.006290   0.002567
    36  H    0.000017   0.000222   0.000072  -0.000001
    37  H   -0.000105  -0.000513   0.001257  -0.002741
    38  H    0.000628  -0.000129  -0.000077   0.000784
    39  H   -0.000305   0.001029  -0.002726   0.000815
    40  H   -0.000887   0.000032   0.000087  -0.000448
    41  H    0.008113   0.000321   0.000877  -0.002438
    42  O    0.247762  -0.000026   0.000157   0.000134
    43  H    0.385592  -0.000075   0.000038   0.000267
    44  H   -0.000075   0.493217  -0.015548  -0.005798
    45  H    0.000038  -0.015548   0.366679  -0.054364
    46  H    0.000267  -0.005798  -0.054364   0.495434
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.050882  -0.045102   0.022525   0.001127  -0.000578  -0.000089
     2  C   -0.045102   0.028114  -0.009517  -0.001575   0.000750   0.001616
     3  C    0.022525  -0.009517  -0.000774   0.000972  -0.000346  -0.001405
     4  H    0.001127  -0.001575   0.000972   0.000002  -0.000089   0.000068
     5  H   -0.000578   0.000750  -0.000346  -0.000089   0.000241   0.000082
     6  H   -0.000089   0.001616  -0.001405   0.000068   0.000082  -0.000275
     7  C   -0.005217  -0.003958   0.007096   0.000014  -0.000449   0.000285
     8  H    0.002869  -0.001205  -0.000194   0.000056  -0.000009  -0.000091
     9  H   -0.000311  -0.000461   0.000775   0.000000  -0.000010   0.000071
    10  H   -0.000316   0.000369  -0.000318  -0.000021  -0.000010  -0.000007
    11  C    0.033270   0.018348  -0.017661  -0.000225   0.000555  -0.000704
    12  O    0.027211  -0.006569   0.001221   0.000062  -0.000018  -0.000087
    13  N   -0.007978   0.003140  -0.006257  -0.000042   0.000033  -0.000227
    14  H   -0.002135   0.000195   0.000354  -0.000009  -0.000011   0.000008
    15  H   -0.002866   0.000375   0.000214  -0.000054   0.000006   0.000045
    16  Cu  -0.083778   0.017663   0.002791  -0.000218  -0.000035   0.000652
    17  H   -0.000107   0.000020   0.000003   0.000000   0.000000   0.000000
    18  H   -0.000097   0.000006  -0.000003   0.000000   0.000000   0.000000
    19  H    0.000014   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000552   0.000035  -0.000006   0.000000   0.000000   0.000000
    21  C   -0.001454  -0.000053   0.000060  -0.000006  -0.000001   0.000012
    22  H    0.000012  -0.000001  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000590  -0.000023  -0.000001   0.000001   0.000000  -0.000001
    24  H   -0.000129   0.000009   0.000011   0.000001   0.000000   0.000000
    25  O   -0.000095   0.000002  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.003329   0.000846  -0.000350   0.000000   0.000006  -0.000030
    27  H   -0.000017   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.003819  -0.000706   0.000441  -0.000018  -0.000006   0.000033
    29  C   -0.001383  -0.000016   0.000230   0.000005  -0.000002   0.000010
    30  O   -0.007986   0.000750  -0.000080  -0.000004   0.000000   0.000007
    31  H    0.000043  -0.000005   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000003   0.000001  -0.000001   0.000000   0.000000   0.000000
    33  O    0.000439  -0.000155  -0.000018   0.000004   0.000000  -0.000010
    34  O    0.000185  -0.000017   0.000001   0.000000   0.000000   0.000000
    35  Cl   0.007882  -0.001759  -0.000206   0.000003   0.000003  -0.000031
    36  H   -0.000040   0.000003   0.000000   0.000000   0.000000   0.000000
    37  H    0.001137  -0.000030  -0.000031   0.000001   0.000000  -0.000002
    38  H    0.000200  -0.000078   0.000043   0.000005   0.000000  -0.000002
    39  H   -0.000143   0.000019  -0.000005   0.000000   0.000000   0.000000
    40  H   -0.004946   0.003544  -0.000607  -0.000039   0.000071   0.000034
    41  H   -0.005465   0.000620   0.001066  -0.000063   0.000005   0.000159
    42  O    0.004485  -0.002400   0.000621   0.000015  -0.000021  -0.000045
    43  H    0.001555   0.000074  -0.000130  -0.000005   0.000010   0.000012
    44  H   -0.000142   0.000022  -0.000006   0.000000   0.000000  -0.000001
    45  H    0.002653  -0.000301   0.000030   0.000007   0.000000  -0.000005
    46  H   -0.000317   0.000016  -0.000098  -0.000006   0.000001   0.000002
               7          8          9         10         11         12
     1  C   -0.005217   0.002869  -0.000311  -0.000316   0.033270   0.027211
     2  C   -0.003958  -0.001205  -0.000461   0.000369   0.018348  -0.006569
     3  C    0.007096  -0.000194   0.000775  -0.000318  -0.017661   0.001221
     4  H    0.000014   0.000056   0.000000  -0.000021  -0.000225   0.000062
     5  H   -0.000449  -0.000009  -0.000010  -0.000010   0.000555  -0.000018
     6  H    0.000285  -0.000091   0.000071  -0.000007  -0.000704  -0.000087
     7  C   -0.006618   0.001293  -0.000277  -0.000207   0.013496   0.000080
     8  H    0.001293  -0.000384   0.000079   0.000125  -0.002700   0.000254
     9  H   -0.000277   0.000079  -0.000157   0.000056   0.000757   0.000177
    10  H   -0.000207   0.000125   0.000056  -0.000192   0.000438  -0.000066
    11  C    0.013496  -0.002700   0.000757   0.000438  -0.086475  -0.005198
    12  O    0.000080   0.000254   0.000177  -0.000066  -0.005198   0.084025
    13  N    0.008681  -0.000753   0.000301   0.000003  -0.036968  -0.018442
    14  H   -0.000751   0.000085  -0.000019  -0.000013   0.003589  -0.000313
    15  H   -0.001328   0.000267   0.000013  -0.000124   0.005834  -0.000788
    16  Cu  -0.010099  -0.000176  -0.000992   0.000304   0.074622  -0.044990
    17  H   -0.000008  -0.000004   0.000000   0.000000   0.000184  -0.000042
    18  H   -0.000001   0.000001   0.000000   0.000000   0.000034  -0.000096
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000012   0.000007
    20  C   -0.000003  -0.000002   0.000000   0.000000   0.000189  -0.000318
    21  C   -0.000052   0.000044  -0.000016   0.000002   0.001194   0.000574
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000029   0.000001
    23  C    0.000018  -0.000007   0.000001   0.000001  -0.000443   0.000091
    24  H   -0.000016   0.000000  -0.000001   0.000000   0.000287  -0.000003
    25  O    0.000002  -0.000001   0.000000   0.000000  -0.000029  -0.000134
    26  C    0.000096  -0.000168   0.000055  -0.000015  -0.001058  -0.005647
    27  H    0.000000   0.000000   0.000000   0.000000   0.000019  -0.000002
    28  N   -0.000978   0.000359  -0.000019  -0.000032   0.006294   0.003944
    29  C   -0.000359   0.000075  -0.000049   0.000011   0.005360   0.003283
    30  O    0.000021  -0.000048  -0.000032   0.000008   0.001721  -0.011246
    31  H   -0.000001   0.000001   0.000000   0.000000  -0.000013   0.000040
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000025  -0.000003
    33  O    0.000002   0.000035   0.000001  -0.000002  -0.000797   0.000768
    34  O    0.000010  -0.000005   0.000000   0.000001  -0.000165   0.000142
    35  Cl   0.000807   0.000193   0.000097  -0.000052  -0.006228   0.001816
    36  H   -0.000005   0.000004   0.000000   0.000000   0.000056  -0.000017
    37  H    0.000046   0.000001   0.000003  -0.000001  -0.001155   0.000227
    38  H   -0.000009  -0.000002   0.000000   0.000001   0.000466   0.000171
    39  H    0.000002  -0.000005   0.000001   0.000000   0.000106  -0.000187
    40  H   -0.001185  -0.000090  -0.000105   0.000068   0.002914  -0.000283
    41  H   -0.001104  -0.000052  -0.000098   0.000058   0.006448  -0.000470
    42  O   -0.000022   0.000089   0.000050  -0.000029  -0.001981   0.001232
    43  H    0.000247  -0.000031   0.000001   0.000018  -0.002165   0.000397
    44  H   -0.000013   0.000000   0.000002  -0.000001   0.000218  -0.000137
    45  H    0.000187  -0.000051   0.000002   0.000009  -0.001822   0.000627
    46  H    0.000145   0.000001   0.000003   0.000000  -0.001436  -0.000207
              13         14         15         16         17         18
     1  C   -0.007978  -0.002135  -0.002866  -0.083778  -0.000107  -0.000097
     2  C    0.003140   0.000195   0.000375   0.017663   0.000020   0.000006
     3  C   -0.006257   0.000354   0.000214   0.002791   0.000003  -0.000003
     4  H   -0.000042  -0.000009  -0.000054  -0.000218   0.000000   0.000000
     5  H    0.000033  -0.000011   0.000006  -0.000035   0.000000   0.000000
     6  H   -0.000227   0.000008   0.000045   0.000652   0.000000   0.000000
     7  C    0.008681  -0.000751  -0.001328  -0.010099  -0.000008  -0.000001
     8  H   -0.000753   0.000085   0.000267  -0.000176  -0.000004   0.000001
     9  H    0.000301  -0.000019   0.000013  -0.000992   0.000000   0.000000
    10  H    0.000003  -0.000013  -0.000124   0.000304   0.000000   0.000000
    11  C   -0.036968   0.003589   0.005834   0.074622   0.000184   0.000034
    12  O   -0.018442  -0.000313  -0.000788  -0.044990  -0.000042  -0.000096
    13  N    0.082360   0.004776   0.002903   0.045842   0.000233  -0.000050
    14  H    0.004776  -0.003404  -0.000284  -0.003997  -0.000010   0.000001
    15  H    0.002903  -0.000284  -0.003225  -0.002267   0.000011  -0.000005
    16  Cu   0.045842  -0.003997  -0.002267   0.830102  -0.000521  -0.001033
    17  H    0.000233  -0.000010   0.000011  -0.000521  -0.000131   0.000097
    18  H   -0.000050   0.000001  -0.000005  -0.001033   0.000097  -0.000364
    19  H    0.000008   0.000000   0.000004   0.000155  -0.000024   0.000200
    20  C    0.000232   0.000005   0.000036  -0.002474   0.000040   0.001155
    21  C    0.001252   0.000139  -0.000255   0.022303   0.000130  -0.000396
    22  H   -0.000093   0.000007  -0.000003  -0.000160   0.000043  -0.000114
    23  C   -0.000537   0.000050   0.000051  -0.001096  -0.000334   0.000102
    24  H    0.000733  -0.000088  -0.000010   0.000074  -0.000073   0.000135
    25  O   -0.000077   0.000007   0.000008  -0.002260   0.000016   0.000113
    26  C    0.000288  -0.000182   0.000806  -0.050585   0.000246  -0.001227
    27  H    0.000019   0.000000  -0.000001   0.000150  -0.000015   0.000087
    28  N    0.000872  -0.001108  -0.002399  -0.004779  -0.000017  -0.000103
    29  C    0.007313  -0.000475  -0.000670   0.028879  -0.000076   0.001010
    30  O    0.003104   0.000158   0.000372  -0.027829  -0.000046   0.000497
    31  H    0.000010  -0.000001  -0.000002   0.000294  -0.000008   0.000061
    32  H   -0.000033   0.000007   0.000004  -0.000088  -0.000018   0.000046
    33  O    0.000013  -0.000203  -0.000086   0.004253   0.000166  -0.000003
    34  O   -0.000042   0.000000   0.000003   0.000349   0.000000  -0.000011
    35  Cl  -0.008272   0.000152   0.000229   0.013393   0.000107  -0.000031
    36  H    0.000004   0.000000  -0.000004  -0.000096   0.000002  -0.000006
    37  H   -0.001211   0.000128   0.000008   0.000293   0.000008  -0.000036
    38  H    0.000297  -0.000030   0.000002  -0.001004  -0.000034   0.000018
    39  H    0.000029   0.000003  -0.000002  -0.000487  -0.000007   0.000008
    40  H    0.001377  -0.000211   0.000055  -0.000768   0.000001   0.000002
    41  H    0.004133  -0.000282  -0.000031  -0.004611  -0.000011   0.000012
    42  O   -0.000509  -0.000057  -0.000159  -0.003964  -0.000003  -0.000002
    43  H   -0.000415   0.000033   0.000064   0.000506   0.000002   0.000001
    44  H    0.000274  -0.000037  -0.000029  -0.000687   0.000021  -0.000089
    45  H   -0.003078   0.000202   0.000356  -0.003172  -0.000005  -0.000013
    46  H   -0.002568   0.000375   0.000239   0.002256   0.000102  -0.000029
              19         20         21         22         23         24
     1  C    0.000014  -0.000552  -0.001454   0.000012   0.000590  -0.000129
     2  C    0.000000   0.000035  -0.000053  -0.000001  -0.000023   0.000009
     3  C    0.000000  -0.000006   0.000060  -0.000001  -0.000001   0.000011
     4  H    0.000000   0.000000  -0.000006   0.000000   0.000001   0.000001
     5  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000012   0.000000  -0.000001   0.000000
     7  C    0.000000  -0.000003  -0.000052   0.000001   0.000018  -0.000016
     8  H    0.000000  -0.000002   0.000044   0.000000  -0.000007   0.000000
     9  H    0.000000   0.000000  -0.000016   0.000000   0.000001  -0.000001
    10  H    0.000000   0.000000   0.000002   0.000000   0.000001   0.000000
    11  C   -0.000012   0.000189   0.001194  -0.000029  -0.000443   0.000287
    12  O    0.000007  -0.000318   0.000574   0.000001   0.000091  -0.000003
    13  N    0.000008   0.000232   0.001252  -0.000093  -0.000537   0.000733
    14  H    0.000000   0.000005   0.000139   0.000007   0.000050  -0.000088
    15  H    0.000004   0.000036  -0.000255  -0.000003   0.000051  -0.000010
    16  Cu   0.000155  -0.002474   0.022303  -0.000160  -0.001096   0.000074
    17  H   -0.000024   0.000040   0.000130   0.000043  -0.000334  -0.000073
    18  H    0.000200   0.001155  -0.000396  -0.000114   0.000102   0.000135
    19  H   -0.000159  -0.000203  -0.000290   0.000086  -0.000196  -0.000067
    20  C   -0.000203   0.005176  -0.004348   0.000112  -0.000942   0.000008
    21  C   -0.000290  -0.004348  -0.056807   0.000013   0.008975  -0.000289
    22  H    0.000086   0.000112   0.000013  -0.000255   0.000326   0.000341
    23  C   -0.000196  -0.000942   0.008975   0.000326  -0.002342  -0.000119
    24  H   -0.000067   0.000008  -0.000289   0.000341  -0.000119  -0.000963
    25  O   -0.000031   0.001104  -0.001485  -0.000004   0.000004   0.000030
    26  C    0.000994   0.005250   0.093456  -0.001037  -0.012224   0.001618
    27  H   -0.000055   0.000025  -0.000621   0.000050  -0.000045  -0.000063
    28  N   -0.000102  -0.002724  -0.022917   0.000247   0.005108  -0.000930
    29  C   -0.000343  -0.005588  -0.028339   0.000608   0.003894  -0.001548
    30  O   -0.000072   0.002563  -0.004281   0.000003  -0.000489   0.000012
    31  H   -0.000018  -0.000073  -0.000038   0.000009   0.000021  -0.000011
    32  H   -0.000018   0.000581  -0.001460  -0.000018  -0.000048   0.000091
    33  O    0.000000   0.000086  -0.001264   0.000011   0.000206  -0.000074
    34  O   -0.000001  -0.000039   0.000002  -0.000001   0.000001   0.000001
    35  Cl   0.000010  -0.000006  -0.001246  -0.000020   0.000096   0.000085
    36  H    0.000002   0.000008  -0.000024   0.000000   0.000004   0.000000
    37  H    0.000005  -0.000034   0.000080  -0.000019   0.000012   0.000116
    38  H   -0.000003  -0.000079   0.000114   0.000006  -0.000001  -0.000034
    39  H    0.000001   0.000067  -0.000087   0.000000  -0.000016   0.000000
    40  H    0.000000   0.000002  -0.000013   0.000001  -0.000004  -0.000010
    41  H   -0.000002   0.000003  -0.000185   0.000005  -0.000004  -0.000040
    42  O    0.000000  -0.000004  -0.000001   0.000000   0.000002  -0.000001
    43  H    0.000000   0.000002  -0.000032   0.000000  -0.000001   0.000002
    44  H    0.000090  -0.000756   0.004368   0.000018  -0.000122  -0.000031
    45  H   -0.000033  -0.000592   0.002263   0.000004  -0.000328   0.000142
    46  H    0.000017   0.000782  -0.002830  -0.000173  -0.000310   0.000715
              25         26         27         28         29         30
     1  C   -0.000095  -0.003329  -0.000017   0.003819  -0.001383  -0.007986
     2  C    0.000002   0.000846   0.000000  -0.000706  -0.000016   0.000750
     3  C   -0.000001  -0.000350   0.000000   0.000441   0.000230  -0.000080
     4  H    0.000000   0.000000   0.000000  -0.000018   0.000005  -0.000004
     5  H    0.000000   0.000006   0.000000  -0.000006  -0.000002   0.000000
     6  H    0.000000  -0.000030   0.000000   0.000033   0.000010   0.000007
     7  C    0.000002   0.000096   0.000000  -0.000978  -0.000359   0.000021
     8  H   -0.000001  -0.000168   0.000000   0.000359   0.000075  -0.000048
     9  H    0.000000   0.000055   0.000000  -0.000019  -0.000049  -0.000032
    10  H    0.000000  -0.000015   0.000000  -0.000032   0.000011   0.000008
    11  C   -0.000029  -0.001058   0.000019   0.006294   0.005360   0.001721
    12  O   -0.000134  -0.005647  -0.000002   0.003944   0.003283  -0.011246
    13  N   -0.000077   0.000288   0.000019   0.000872   0.007313   0.003104
    14  H    0.000007  -0.000182   0.000000  -0.001108  -0.000475   0.000158
    15  H    0.000008   0.000806  -0.000001  -0.002399  -0.000670   0.000372
    16  Cu  -0.002260  -0.050585   0.000150  -0.004779   0.028879  -0.027829
    17  H    0.000016   0.000246  -0.000015  -0.000017  -0.000076  -0.000046
    18  H    0.000113  -0.001227   0.000087  -0.000103   0.001010   0.000497
    19  H   -0.000031   0.000994  -0.000055  -0.000102  -0.000343  -0.000072
    20  C    0.001104   0.005250   0.000025  -0.002724  -0.005588   0.002563
    21  C   -0.001485   0.093456  -0.000621  -0.022917  -0.028339  -0.004281
    22  H   -0.000004  -0.001037   0.000050   0.000247   0.000608   0.000003
    23  C    0.000004  -0.012224  -0.000045   0.005108   0.003894  -0.000489
    24  H    0.000030   0.001618  -0.000063  -0.000930  -0.001548   0.000012
    25  O    0.004553   0.001472   0.000011  -0.000791  -0.001383   0.001404
    26  C    0.001472  -0.162277   0.001225   0.021604   0.068314   0.018900
    27  H    0.000011   0.001225  -0.000066  -0.000148  -0.000588   0.000018
    28  N   -0.000791   0.021604  -0.000148   0.105471  -0.015786  -0.022790
    29  C   -0.001383   0.068314  -0.000588  -0.015786  -0.048735  -0.007162
    30  O    0.001404   0.018900   0.000018  -0.022790  -0.007162   0.088050
    31  H    0.000215   0.000713  -0.000005   0.000044  -0.001148  -0.000046
    32  H    0.000003   0.001266  -0.000011  -0.000210  -0.000159   0.000027
    33  O    0.000000   0.002774  -0.000005  -0.000479  -0.001053   0.000297
    34  O   -0.000131  -0.000424   0.000000   0.000123   0.000433  -0.000437
    35  Cl  -0.000156   0.002999  -0.000002   0.000895   0.000682  -0.002223
    36  H    0.000013   0.000144   0.000000  -0.000018  -0.000026   0.000055
    37  H   -0.000008  -0.000506   0.000007   0.000547   0.000641  -0.000175
    38  H   -0.000004  -0.000129  -0.000004   0.000086  -0.000287  -0.000198
    39  H    0.000067   0.000440   0.000001  -0.000270  -0.000230   0.000506
    40  H    0.000001   0.000147   0.000000  -0.000096  -0.000098   0.000029
    41  H    0.000003   0.000652  -0.000002  -0.000486  -0.000470   0.000032
    42  O   -0.000001  -0.000110   0.000000   0.000003   0.000046  -0.000141
    43  H   -0.000003   0.000083   0.000000   0.000040   0.000032  -0.000068
    44  H    0.000054  -0.005617   0.000013   0.000875   0.001542   0.000178
    45  H   -0.000097  -0.005255   0.000005   0.006820   0.003463  -0.001565
    46  H   -0.000057   0.006432   0.000025  -0.003371   0.001099   0.000875
              31         32         33         34         35         36
     1  C    0.000043  -0.000003   0.000439   0.000185   0.007882  -0.000040
     2  C   -0.000005   0.000001  -0.000155  -0.000017  -0.001759   0.000003
     3  C    0.000001  -0.000001  -0.000018   0.000001  -0.000206   0.000000
     4  H    0.000000   0.000000   0.000004   0.000000   0.000003   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
     6  H    0.000000   0.000000  -0.000010   0.000000  -0.000031   0.000000
     7  C   -0.000001   0.000001   0.000002   0.000010   0.000807  -0.000005
     8  H    0.000001   0.000000   0.000035  -0.000005   0.000193   0.000004
     9  H    0.000000   0.000000   0.000001   0.000000   0.000097   0.000000
    10  H    0.000000   0.000000  -0.000002   0.000001  -0.000052   0.000000
    11  C   -0.000013  -0.000025  -0.000797  -0.000165  -0.006228   0.000056
    12  O    0.000040  -0.000003   0.000768   0.000142   0.001816  -0.000017
    13  N    0.000010  -0.000033   0.000013  -0.000042  -0.008272   0.000004
    14  H   -0.000001   0.000007  -0.000203   0.000000   0.000152   0.000000
    15  H   -0.000002   0.000004  -0.000086   0.000003   0.000229  -0.000004
    16  Cu   0.000294  -0.000088   0.004253   0.000349   0.013393  -0.000096
    17  H   -0.000008  -0.000018   0.000166   0.000000   0.000107   0.000002
    18  H    0.000061   0.000046  -0.000003  -0.000011  -0.000031  -0.000006
    19  H   -0.000018  -0.000018   0.000000  -0.000001   0.000010   0.000002
    20  C   -0.000073   0.000581   0.000086  -0.000039  -0.000006   0.000008
    21  C   -0.000038  -0.001460  -0.001264   0.000002  -0.001246  -0.000024
    22  H    0.000009  -0.000018   0.000011  -0.000001  -0.000020   0.000000
    23  C    0.000021  -0.000048   0.000206   0.000001   0.000096   0.000004
    24  H   -0.000011   0.000091  -0.000074   0.000001   0.000085   0.000000
    25  O    0.000215   0.000003   0.000000  -0.000131  -0.000156   0.000013
    26  C    0.000713   0.001266   0.002774  -0.000424   0.002999   0.000144
    27  H   -0.000005  -0.000011  -0.000005   0.000000  -0.000002   0.000000
    28  N    0.000044  -0.000210  -0.000479   0.000123   0.000895  -0.000018
    29  C   -0.001148  -0.000159  -0.001053   0.000433   0.000682  -0.000026
    30  O   -0.000046   0.000027   0.000297  -0.000437  -0.002223   0.000055
    31  H   -0.000295   0.000001  -0.000008   0.000083  -0.000046  -0.000010
    32  H    0.000001   0.000238   0.000016   0.000000  -0.000005   0.000000
    33  O   -0.000008   0.000016  -0.004927   0.000001  -0.000237  -0.000004
    34  O    0.000083   0.000000   0.000001   0.000107   0.000055   0.000003
    35  Cl  -0.000046  -0.000005  -0.000237   0.000055  -0.008745  -0.000036
    36  H   -0.000010   0.000000  -0.000004   0.000003  -0.000036  -0.000035
    37  H    0.000002  -0.000014   0.000385   0.000000  -0.000041   0.000000
    38  H   -0.000001  -0.000001   0.000316   0.000001   0.000043   0.000000
    39  H    0.000030   0.000000   0.000023  -0.000157   0.000108   0.000025
    40  H   -0.000001   0.000000  -0.000013  -0.000001   0.000050   0.000000
    41  H   -0.000002   0.000001   0.000131  -0.000001   0.000311   0.000001
    42  O    0.000001   0.000000   0.000081   0.000003   0.000099  -0.000001
    43  H   -0.000001   0.000000  -0.000016  -0.000004  -0.000037   0.000002
    44  H   -0.000040   0.000041  -0.000008   0.000021   0.000159  -0.000001
    45  H    0.000008  -0.000054   0.000066   0.000011  -0.000061   0.000004
    46  H    0.000011  -0.000026   0.000008  -0.000009  -0.000657  -0.000001
              37         38         39         40         41         42
     1  C    0.001137   0.000200  -0.000143  -0.004946  -0.005465   0.004485
     2  C   -0.000030  -0.000078   0.000019   0.003544   0.000620  -0.002400
     3  C   -0.000031   0.000043  -0.000005  -0.000607   0.001066   0.000621
     4  H    0.000001   0.000005   0.000000  -0.000039  -0.000063   0.000015
     5  H    0.000000   0.000000   0.000000   0.000071   0.000005  -0.000021
     6  H   -0.000002  -0.000002   0.000000   0.000034   0.000159  -0.000045
     7  C    0.000046  -0.000009   0.000002  -0.001185  -0.001104  -0.000022
     8  H    0.000001  -0.000002  -0.000005  -0.000090  -0.000052   0.000089
     9  H    0.000003   0.000000   0.000001  -0.000105  -0.000098   0.000050
    10  H   -0.000001   0.000001   0.000000   0.000068   0.000058  -0.000029
    11  C   -0.001155   0.000466   0.000106   0.002914   0.006448  -0.001981
    12  O    0.000227   0.000171  -0.000187  -0.000283  -0.000470   0.001232
    13  N   -0.001211   0.000297   0.000029   0.001377   0.004133  -0.000509
    14  H    0.000128  -0.000030   0.000003  -0.000211  -0.000282  -0.000057
    15  H    0.000008   0.000002  -0.000002   0.000055  -0.000031  -0.000159
    16  Cu   0.000293  -0.001004  -0.000487  -0.000768  -0.004611  -0.003964
    17  H    0.000008  -0.000034  -0.000007   0.000001  -0.000011  -0.000003
    18  H   -0.000036   0.000018   0.000008   0.000002   0.000012  -0.000002
    19  H    0.000005  -0.000003   0.000001   0.000000  -0.000002   0.000000
    20  C   -0.000034  -0.000079   0.000067   0.000002   0.000003  -0.000004
    21  C    0.000080   0.000114  -0.000087  -0.000013  -0.000185  -0.000001
    22  H   -0.000019   0.000006   0.000000   0.000001   0.000005   0.000000
    23  C    0.000012  -0.000001  -0.000016  -0.000004  -0.000004   0.000002
    24  H    0.000116  -0.000034   0.000000  -0.000010  -0.000040  -0.000001
    25  O   -0.000008  -0.000004   0.000067   0.000001   0.000003  -0.000001
    26  C   -0.000506  -0.000129   0.000440   0.000147   0.000652  -0.000110
    27  H    0.000007  -0.000004   0.000001   0.000000  -0.000002   0.000000
    28  N    0.000547   0.000086  -0.000270  -0.000096  -0.000486   0.000003
    29  C    0.000641  -0.000287  -0.000230  -0.000098  -0.000470   0.000046
    30  O   -0.000175  -0.000198   0.000506   0.000029   0.000032  -0.000141
    31  H    0.000002  -0.000001   0.000030  -0.000001  -0.000002   0.000001
    32  H   -0.000014  -0.000001   0.000000   0.000000   0.000001   0.000000
    33  O    0.000385   0.000316   0.000023  -0.000013   0.000131   0.000081
    34  O    0.000000   0.000001  -0.000157  -0.000001  -0.000001   0.000003
    35  Cl  -0.000041   0.000043   0.000108   0.000050   0.000311   0.000099
    36  H    0.000000   0.000000   0.000025   0.000000   0.000001  -0.000001
    37  H   -0.000497   0.000145  -0.000001   0.000012   0.000070   0.000017
    38  H    0.000145  -0.000305  -0.000001  -0.000011  -0.000088   0.000013
    39  H   -0.000001  -0.000001   0.000064   0.000003   0.000003  -0.000004
    40  H    0.000012  -0.000011   0.000003   0.000157  -0.000071  -0.000085
    41  H    0.000070  -0.000088   0.000003  -0.000071  -0.000904  -0.000253
    42  O    0.000017   0.000013  -0.000004  -0.000085  -0.000253   0.003312
    43  H   -0.000013   0.000014   0.000001   0.000023   0.000061   0.000293
    44  H    0.000009  -0.000006  -0.000001   0.000003   0.000009  -0.000003
    45  H    0.000010   0.000011  -0.000015  -0.000041  -0.000023   0.000023
    46  H   -0.000278   0.000075   0.000011   0.000071   0.000186   0.000004
              43         44         45         46
     1  C    0.001555  -0.000142   0.002653  -0.000317
     2  C    0.000074   0.000022  -0.000301   0.000016
     3  C   -0.000130  -0.000006   0.000030  -0.000098
     4  H   -0.000005   0.000000   0.000007  -0.000006
     5  H    0.000010   0.000000   0.000000   0.000001
     6  H    0.000012  -0.000001  -0.000005   0.000002
     7  C    0.000247  -0.000013   0.000187   0.000145
     8  H   -0.000031   0.000000  -0.000051   0.000001
     9  H    0.000001   0.000002   0.000002   0.000003
    10  H    0.000018  -0.000001   0.000009   0.000000
    11  C   -0.002165   0.000218  -0.001822  -0.001436
    12  O    0.000397  -0.000137   0.000627  -0.000207
    13  N   -0.000415   0.000274  -0.003078  -0.002568
    14  H    0.000033  -0.000037   0.000202   0.000375
    15  H    0.000064  -0.000029   0.000356   0.000239
    16  Cu   0.000506  -0.000687  -0.003172   0.002256
    17  H    0.000002   0.000021  -0.000005   0.000102
    18  H    0.000001  -0.000089  -0.000013  -0.000029
    19  H    0.000000   0.000090  -0.000033   0.000017
    20  C    0.000002  -0.000756  -0.000592   0.000782
    21  C   -0.000032   0.004368   0.002263  -0.002830
    22  H    0.000000   0.000018   0.000004  -0.000173
    23  C   -0.000001  -0.000122  -0.000328  -0.000310
    24  H    0.000002  -0.000031   0.000142   0.000715
    25  O   -0.000003   0.000054  -0.000097  -0.000057
    26  C    0.000083  -0.005617  -0.005255   0.006432
    27  H    0.000000   0.000013   0.000005   0.000025
    28  N    0.000040   0.000875   0.006820  -0.003371
    29  C    0.000032   0.001542   0.003463   0.001099
    30  O   -0.000068   0.000178  -0.001565   0.000875
    31  H   -0.000001  -0.000040   0.000008   0.000011
    32  H    0.000000   0.000041  -0.000054  -0.000026
    33  O   -0.000016  -0.000008   0.000066   0.000008
    34  O   -0.000004   0.000021   0.000011  -0.000009
    35  Cl  -0.000037   0.000159  -0.000061  -0.000657
    36  H    0.000002  -0.000001   0.000004  -0.000001
    37  H   -0.000013   0.000009   0.000010  -0.000278
    38  H    0.000014  -0.000006   0.000011   0.000075
    39  H    0.000001  -0.000001  -0.000015   0.000011
    40  H    0.000023   0.000003  -0.000041   0.000071
    41  H    0.000061   0.000009  -0.000023   0.000186
    42  O    0.000293  -0.000003   0.000023   0.000004
    43  H   -0.000432   0.000005  -0.000008  -0.000018
    44  H    0.000005   0.000997   0.000161   0.000095
    45  H   -0.000008   0.000161  -0.003888  -0.000686
    46  H   -0.000018   0.000095  -0.000686  -0.002429
 Mulliken charges and spin densities:
               1          2
     1  C   -0.765852  -0.013676
     2  C    0.345976   0.002608
     3  C   -0.749137   0.000443
     4  H    0.146117  -0.000035
     5  H    0.170938   0.000178
     6  H    0.178020   0.000086
     7  C   -0.590780  -0.000129
     8  H    0.093056  -0.000146
     9  H    0.177952  -0.000100
    10  H    0.192757   0.000061
    11  C    0.406974   0.009111
    12  O   -0.174509   0.031089
    13  N    0.327656   0.080679
    14  H    0.325705  -0.003349
    15  H    0.267021  -0.002686
    16  Cu  -0.235290   0.792716
    17  H    0.229696  -0.000062
    18  H    0.189934  -0.000123
    19  H    0.181758  -0.000035
    20  C   -0.752163  -0.001279
    21  C    0.425025   0.006195
    22  H    0.167779  -0.000025
    23  C   -0.571402  -0.000079
    24  H    0.139628  -0.000089
    25  O   -0.164128   0.002336
    26  C   -0.936752  -0.019344
    27  H    0.176523   0.000004
    28  N    0.216917   0.076342
    29  C    0.091564   0.010955
    30  O   -0.144919   0.032670
    31  H    0.432716  -0.000186
    32  H    0.174020   0.000128
    33  O   -0.493912   0.000718
    34  O   -0.531584   0.000092
    35  Cl  -0.816958   0.000173
    36  H    0.309502   0.000003
    37  H    0.315573  -0.000142
    38  H    0.322705  -0.000285
    39  H    0.231847  -0.000100
    40  H    0.223120  -0.000115
    41  H    0.336824  -0.000748
    42  O   -0.163883   0.000597
    43  H    0.367763   0.000096
    44  H    0.335864   0.001447
    45  H    0.316754  -0.004031
    46  H    0.273586  -0.001961
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.429028  -0.014423
     2  C    0.569095   0.002493
     3  C   -0.254062   0.000672
     7  C   -0.127014  -0.000315
    11  C    0.406974   0.009111
    12  O   -0.174509   0.031089
    13  N    0.920383   0.074644
    16  Cu  -0.235290   0.792716
    20  C   -0.203949  -0.001433
    21  C    0.654722   0.006133
    23  C   -0.089975  -0.000065
    25  O    0.268588   0.002150
    26  C   -0.600888  -0.017898
    28  N    0.807256   0.070349
    29  C    0.091564   0.010955
    30  O   -0.144919   0.032670
    33  O    0.144366   0.000291
    34  O    0.009766  -0.000005
    35  Cl  -0.816958   0.000173
    42  O    0.203880   0.000693
 APT charges:
               1
     1  C    0.229905
     2  C    0.188924
     3  C    0.050037
     4  H   -0.024066
     5  H   -0.020176
     6  H    0.010945
     7  C    0.018814
     8  H   -0.017025
     9  H   -0.007067
    10  H   -0.005581
    11  C    1.604994
    12  O   -1.200072
    13  N   -0.710088
    14  H    0.239996
    15  H    0.270933
    16  Cu   1.961302
    17  H   -0.043365
    18  H   -0.017248
    19  H   -0.010989
    20  C    0.052173
    21  C    0.189380
    22  H   -0.014072
    23  C    0.049385
    24  H   -0.028202
    25  O   -1.115914
    26  C    0.216983
    27  H   -0.010542
    28  N   -0.712044
    29  C    1.616003
    30  O   -1.214990
    31  H    0.677116
    32  H   -0.016450
    33  O   -0.791498
    34  O   -0.887411
    35  Cl  -1.068087
    36  H    0.360985
    37  H    0.363687
    38  H    0.365147
    39  H    0.503267
    40  H   -0.054247
    41  H    0.032976
    42  O   -0.963692
    43  H    0.432258
    44  H   -0.004274
    45  H    0.251763
    46  H    0.250127
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262881
     2  C    0.134677
     3  C    0.016740
     7  C   -0.010859
    11  C    1.604994
    12  O   -1.200072
    13  N   -0.199159
    16  Cu   1.961302
    20  C    0.013395
    21  C    0.146015
    23  C   -0.009339
    25  O   -0.438798
    26  C    0.212709
    28  N   -0.210155
    29  C    1.616003
    30  O   -1.214990
    33  O   -0.062664
    34  O   -0.023158
    35  Cl  -1.068087
    42  O   -0.531434
 Electronic spatial extent (au):  <R**2>=           8041.9721
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.4476    Y=            -14.4877    Z=              3.0368  Tot=             15.0035
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -94.6023   YY=           -124.6630   ZZ=           -115.1359
   XY=             -6.5026   XZ=             -4.0223   YZ=             18.2927
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             16.8648   YY=            -13.1959   ZZ=             -3.6689
   XY=             -6.5026   XZ=             -4.0223   YZ=             18.2927
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -43.4133  YYY=            -87.5906  ZZZ=             59.0419  XYY=              2.8363
  XXY=            -49.1334  XXZ=             -2.9749  XZZ=            -15.9007  YZZ=            -18.3869
  YYZ=             68.2069  XYZ=             -5.7401
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6717.4340 YYYY=          -2072.1977 ZZZZ=           -835.0357 XXXY=            -94.5151
 XXXZ=              3.5720 YYYX=            -11.5202 YYYZ=            169.5748 ZZZX=           -105.0363
 ZZZY=             86.8273 XXYY=          -1538.9308 XXZZ=          -1215.4266 YYZZ=           -465.6901
 XXYZ=             63.0209 YYXZ=             32.8547 ZZXY=              9.0041
 N-N= 2.623453686691D+03 E-N=-1.248238276677D+04  KE= 3.053145769389D+03
  Exact polarizability: 262.137   3.389 232.224  -1.903   5.382 219.512
 Approx polarizability: 218.805   5.743 203.917  -3.788   4.204 200.326
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00228      -2.56665      -0.91584      -0.85614
     2  C(13)              0.00131       1.47371       0.52586       0.49158
     3  C(13)              0.00064       0.71838       0.25634       0.23963
     4  H(1)               0.00000       0.01855       0.00662       0.00619
     5  H(1)               0.00005       0.21872       0.07805       0.07296
     6  H(1)              -0.00001      -0.02463      -0.00879      -0.00822
     7  C(13)             -0.00004      -0.04203      -0.01500      -0.01402
     8  H(1)               0.00000      -0.01964      -0.00701      -0.00655
     9  H(1)               0.00000      -0.02070      -0.00739      -0.00691
    10  H(1)               0.00001       0.05146       0.01836       0.01716
    11  C(13)             -0.00253      -2.84143      -1.01389      -0.94780
    12  O(17)              0.05322     -32.25934     -11.51094     -10.76056
    13  N(14)              0.07082      22.88265       8.16510       7.63283
    14  H(1)              -0.00137      -6.11904      -2.18343      -2.04109
    15  H(1)              -0.00140      -6.24879      -2.22973      -2.08437
    16  Cu(63)            -0.29370    -348.36624    -124.30573    -116.20247
    17  H(1)              -0.00002      -0.07136      -0.02546      -0.02380
    18  H(1)               0.00000      -0.01384      -0.00494      -0.00462
    19  H(1)               0.00000       0.00324       0.00115       0.00108
    20  C(13)              0.00007       0.08248       0.02943       0.02751
    21  C(13)             -0.00012      -0.13612      -0.04857      -0.04541
    22  H(1)              -0.00001      -0.03168      -0.01130      -0.01057
    23  C(13)              0.00020       0.22923       0.08179       0.07646
    24  H(1)               0.00003       0.14909       0.05320       0.04973
    25  O(17)              0.00087      -0.52454      -0.18717      -0.17497
    26  C(13)             -0.00222      -2.49489      -0.89024      -0.83220
    27  H(1)               0.00002       0.07103       0.02534       0.02369
    28  N(14)              0.07194      23.24345       8.29384       7.75318
    29  C(13)             -0.00227      -2.54871      -0.90944      -0.85016
    30  O(17)              0.05417     -32.83522     -11.71642     -10.95265
    31  H(1)              -0.00007      -0.33416      -0.11924      -0.11146
    32  H(1)               0.00004       0.18237       0.06508       0.06083
    33  O(17)             -0.00507       3.07131       1.09592       1.02448
    34  O(17)             -0.00005       0.03131       0.01117       0.01044
    35  Cl(35)            -0.00367      -1.60816      -0.57383      -0.53642
    36  H(1)               0.00000      -0.00154      -0.00055      -0.00051
    37  H(1)              -0.00004      -0.19340      -0.06901      -0.06451
    38  H(1)              -0.00005      -0.21505      -0.07674      -0.07173
    39  H(1)               0.00000       0.00340       0.00121       0.00113
    40  H(1)               0.00020       0.87271       0.31140       0.29110
    41  H(1)              -0.00003      -0.11799      -0.04210      -0.03936
    42  O(17)             -0.00007       0.04537       0.01619       0.01513
    43  H(1)               0.00000       0.00572       0.00204       0.00191
    44  H(1)               0.00078       3.50705       1.25140       1.16983
    45  H(1)              -0.00139      -6.19154      -2.20929      -2.06527
    46  H(1)              -0.00113      -5.05434      -1.80351      -1.68594
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009433     -0.005997     -0.003436
     2   Atom        0.005544     -0.002738     -0.002806
     3   Atom        0.002303     -0.001059     -0.001244
     4   Atom        0.001273     -0.000399     -0.000875
     5   Atom        0.001215     -0.000621     -0.000594
     6   Atom        0.001579     -0.000903     -0.000676
     7   Atom        0.002532     -0.001147     -0.001385
     8   Atom        0.002324     -0.001001     -0.001323
     9   Atom        0.002239     -0.000849     -0.001390
    10   Atom        0.001384     -0.000705     -0.000679
    11   Atom        0.009879     -0.007647     -0.002231
    12   Atom        0.017641     -0.073832      0.056190
    13   Atom        0.096295     -0.067993     -0.028302
    14   Atom       -0.001947      0.004773     -0.002826
    15   Atom        0.002895     -0.007461      0.004566
    16   Atom        2.117853     -2.437491      0.319639
    17   Atom        0.002464      0.000086     -0.002549
    18   Atom        0.002092     -0.001319     -0.000773
    19   Atom        0.001793     -0.000895     -0.000898
    20   Atom        0.002110     -0.001054     -0.001056
    21   Atom        0.003773     -0.001471     -0.002302
    22   Atom        0.001290     -0.000481     -0.000810
    23   Atom        0.001693     -0.000200     -0.001493
    24   Atom        0.000482      0.000767     -0.001249
    25   Atom       -0.002754     -0.002501      0.005256
    26   Atom        0.010571     -0.004849     -0.005722
    27   Atom        0.001110     -0.000477     -0.000634
    28   Atom        0.050834     -0.062405      0.011571
    29   Atom        0.008132     -0.010419      0.002287
    30   Atom        0.053292     -0.014388     -0.038904
    31   Atom        0.001160      0.001254     -0.002414
    32   Atom        0.000660      0.000221     -0.000881
    33   Atom       -0.008040      0.009022     -0.000982
    34   Atom       -0.000833      0.002404     -0.001570
    35   Atom       -0.003772      0.004552     -0.000780
    36   Atom       -0.000938      0.001884     -0.000945
    37   Atom       -0.004047      0.006831     -0.002783
    38   Atom       -0.004369      0.001843      0.002525
    39   Atom       -0.001802      0.004401     -0.002599
    40   Atom        0.002748     -0.001853     -0.000895
    41   Atom        0.003353     -0.000328     -0.003024
    42   Atom        0.010709     -0.006708     -0.004001
    43   Atom        0.001097     -0.002249      0.001152
    44   Atom        0.004588     -0.003009     -0.001578
    45   Atom       -0.003931     -0.010472      0.014403
    46   Atom       -0.003459      0.008658     -0.005199
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003466     -0.003040      0.001663
     2   Atom       -0.000640      0.000428      0.000451
     3   Atom        0.000986     -0.000431     -0.000146
     4   Atom        0.000982     -0.000175     -0.000094
     5   Atom        0.000280      0.000161      0.000015
     6   Atom        0.000285     -0.000513     -0.000002
     7   Atom       -0.001164      0.000942     -0.000277
     8   Atom       -0.002170      0.002011     -0.000903
     9   Atom       -0.001381      0.000063      0.000037
    10   Atom       -0.000591      0.000685     -0.000177
    11   Atom        0.005233     -0.006431      0.006259
    12   Atom       -0.040241     -0.125622      0.034378
    13   Atom        0.055839      0.102406      0.031972
    14   Atom        0.006543      0.007527      0.013750
    15   Atom       -0.001121      0.015815     -0.006456
    16   Atom        0.617370      0.051820      2.786512
    17   Atom       -0.004632      0.001970     -0.001505
    18   Atom       -0.000498      0.001440     -0.000171
    19   Atom       -0.000346      0.000227     -0.000011
    20   Atom       -0.000938      0.000820     -0.000235
    21   Atom       -0.003046      0.000614     -0.000050
    22   Atom       -0.001111     -0.000711      0.000344
    23   Atom       -0.002159     -0.000472      0.000320
    24   Atom       -0.002313     -0.000973      0.001074
    25   Atom        0.008408     -0.007957     -0.008545
    26   Atom        0.000733     -0.001670      0.002126
    27   Atom       -0.000801      0.000564     -0.000225
    28   Atom       -0.051620     -0.111744      0.043191
    29   Atom        0.007566     -0.001025      0.005048
    30   Atom        0.103508      0.091698      0.061709
    31   Atom        0.003137      0.000726      0.000949
    32   Atom       -0.001306     -0.000099      0.000057
    33   Atom       -0.000672      0.000521     -0.009844
    34   Atom        0.001784      0.000363      0.000734
    35   Atom        0.001300     -0.000190     -0.006294
    36   Atom        0.001085      0.000401      0.001209
    37   Atom       -0.000388      0.000147     -0.004104
    38   Atom       -0.000576      0.000534     -0.006830
    39   Atom        0.002127      0.000113      0.000318
    40   Atom        0.001045      0.001877      0.000610
    41   Atom        0.005264     -0.001556     -0.001245
    42   Atom        0.008378     -0.007689      0.000251
    43   Atom       -0.000469     -0.003096      0.000851
    44   Atom        0.000736     -0.002668      0.000137
    45   Atom       -0.002433     -0.011130     -0.003328
    46   Atom       -0.007065     -0.008087      0.010206
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.070    -0.382    -0.357 -0.2511  0.8423 -0.4770
     1 C(13)  Bbb    -0.0027    -0.363    -0.129    -0.121  0.0703  0.5073  0.8589
              Bcc     0.0107     1.432     0.511     0.478  0.9654  0.1821 -0.1866
 
              Baa    -0.0033    -0.441    -0.157    -0.147 -0.0848 -0.6888  0.7199
     2 C(13)  Bbb    -0.0023    -0.312    -0.111    -0.104  0.0211  0.7211  0.6925
              Bcc     0.0056     0.753     0.269     0.251  0.9962 -0.0739  0.0466
 
              Baa    -0.0013    -0.180    -0.064    -0.060 -0.1680  0.8438  0.5096
     3 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.2315 -0.4688  0.8525
              Bcc     0.0026     0.352     0.126     0.117  0.9582  0.2612 -0.1165
 
              Baa    -0.0009    -0.476    -0.170    -0.159 -0.0509  0.2834  0.9577
     4 H(1)   Bbb    -0.0008    -0.453    -0.162    -0.151 -0.4221  0.8629 -0.2778
              Bcc     0.0017     0.929     0.332     0.310  0.9051  0.4184 -0.0757
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.1586  0.9745  0.1584
     5 H(1)   Bbb    -0.0006    -0.324    -0.116    -0.108 -0.0606 -0.1698  0.9836
              Bcc     0.0013     0.678     0.242     0.226  0.9855  0.1464  0.0860
 
              Baa    -0.0010    -0.508    -0.181    -0.170 -0.1669  0.9386 -0.3018
     6 H(1)   Bbb    -0.0008    -0.409    -0.146    -0.137  0.1636  0.3282  0.9303
              Bcc     0.0017     0.918     0.327     0.306  0.9723  0.1059 -0.2084
 
              Baa    -0.0016    -0.215    -0.077    -0.072 -0.1969  0.0906  0.9762
     7 C(13)  Bbb    -0.0015    -0.199    -0.071    -0.066  0.2850  0.9580 -0.0315
              Bcc     0.0031     0.414     0.148     0.138  0.9381 -0.2721  0.2145
 
              Baa    -0.0022    -1.189    -0.424    -0.396 -0.4866 -0.2432  0.8391
     8 H(1)   Bbb    -0.0020    -1.087    -0.388    -0.362  0.2528  0.8802  0.4017
              Bcc     0.0043     2.275     0.812     0.759  0.8363 -0.4076  0.3668
 
              Baa    -0.0014    -0.769    -0.274    -0.256 -0.2439 -0.6156  0.7494
     9 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236  0.2605  0.7027  0.6621
              Bcc     0.0028     1.476     0.527     0.492  0.9342 -0.3567  0.0110
 
              Baa    -0.0009    -0.473    -0.169    -0.158 -0.3033 -0.0631  0.9508
    10 H(1)   Bbb    -0.0009    -0.459    -0.164    -0.153  0.2145  0.9677  0.1326
              Bcc     0.0017     0.931     0.332     0.311  0.9284 -0.2442  0.2800
 
              Baa    -0.0144    -1.929    -0.688    -0.644 -0.3140  0.7660 -0.5610
    11 C(13)  Bbb     0.0014     0.189     0.067     0.063  0.1848  0.6289  0.7552
              Bcc     0.0130     1.740     0.621     0.581  0.9313  0.1335 -0.3390
 
              Baa    -0.0959     6.940     2.477     2.315  0.6912  0.5721  0.4415
    12 O(17)  Bbb    -0.0791     5.723     2.042     1.909 -0.3316  0.7939 -0.5097
              Bcc     0.1750   -12.664    -4.519    -4.224 -0.6421  0.2059  0.7384
 
              Baa    -0.0862    -3.323    -1.186    -1.108 -0.3117 -0.4825  0.8185
    13 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094 -0.4412  0.8365  0.3251
              Bcc     0.1712     6.602     2.356     2.202  0.8415  0.2598  0.4737
 
              Baa    -0.0138    -7.348    -2.622    -2.451 -0.2303 -0.5258  0.8188
    14 H(1)   Bbb    -0.0059    -3.149    -1.124    -1.050  0.8809 -0.4702 -0.0542
              Bcc     0.0197    10.497     3.746     3.502  0.4134  0.7089  0.5715
 
              Baa    -0.0143    -7.636    -2.725    -2.547 -0.5605  0.5176  0.6465
    15 H(1)   Bbb    -0.0063    -3.377    -1.205    -1.127  0.5009  0.8336 -0.2331
              Bcc     0.0206    11.014     3.930     3.674  0.6595 -0.1932  0.7264
 
              Baa    -4.2070  -595.636  -212.538  -198.683 -0.0786  0.8493 -0.5219
    16 Cu(63) Bbb     1.7311   245.091    87.454    81.753 -0.6521  0.3522  0.6713
              Bcc     2.4759   350.545   125.083   116.929  0.7540  0.3932  0.5262
 
              Baa    -0.0035    -1.872    -0.668    -0.624  0.6235  0.7798 -0.0566
    17 H(1)   Bbb    -0.0032    -1.713    -0.611    -0.571 -0.1680  0.2043  0.9644
              Bcc     0.0067     3.585     1.279     1.196  0.7636 -0.5918  0.2584
 
              Baa    -0.0014    -0.754    -0.269    -0.251  0.3312  0.7751 -0.5380
    18 H(1)   Bbb    -0.0013    -0.718    -0.256    -0.240 -0.2255  0.6187  0.7526
              Bcc     0.0028     1.472     0.525     0.491  0.9162 -0.1279  0.3797
 
              Baa    -0.0009    -0.506    -0.181    -0.169  0.1488  0.8616 -0.4852
    19 H(1)   Bbb    -0.0009    -0.484    -0.173    -0.161 -0.0103  0.4920  0.8705
              Bcc     0.0019     0.990     0.353     0.330  0.9888 -0.1246  0.0821
 
              Baa    -0.0013    -0.176    -0.063    -0.059  0.2231  0.9604  0.1672
    20 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.2632 -0.1058  0.9589
              Bcc     0.0026     0.345     0.123     0.115  0.9386 -0.2579  0.2291
 
              Baa    -0.0029    -0.395    -0.141    -0.132  0.4147  0.8474 -0.3317
    21 C(13)  Bbb    -0.0023    -0.305    -0.109    -0.102  0.0721  0.3328  0.9402
              Bcc     0.0052     0.700     0.250     0.233  0.9071 -0.4138  0.0769
 
              Baa    -0.0010    -0.549    -0.196    -0.183  0.1965 -0.2039  0.9591
    22 H(1)   Bbb    -0.0010    -0.542    -0.193    -0.181  0.4557  0.8851  0.0948
              Bcc     0.0020     1.091     0.389     0.364  0.8682 -0.4184 -0.2668
 
              Baa    -0.0016    -0.216    -0.077    -0.072  0.5189  0.8348 -0.1841
    23 C(13)  Bbb    -0.0016    -0.209    -0.075    -0.070  0.2013  0.0900  0.9754
              Bcc     0.0032     0.426     0.152     0.142  0.8308 -0.5432 -0.1213
 
              Baa    -0.0017    -0.919    -0.328    -0.307 -0.3181 -0.6089  0.7267
    24 H(1)   Bbb    -0.0017    -0.891    -0.318    -0.297  0.6876  0.3795  0.6190
              Bcc     0.0034     1.811     0.646     0.604 -0.6527  0.6965  0.2980
 
              Baa    -0.0110     0.800     0.285     0.267 -0.6921  0.7207  0.0399
    25 O(17)  Bbb    -0.0061     0.445     0.159     0.148  0.5244  0.4641  0.7139
              Bcc     0.0172    -1.244    -0.444    -0.415 -0.4959 -0.5150  0.6991
 
              Baa    -0.0076    -1.023    -0.365    -0.341  0.0964 -0.6210  0.7779
    26 C(13)  Bbb    -0.0031    -0.420    -0.150    -0.140  0.0338  0.7831  0.6209
              Bcc     0.0108     1.444     0.515     0.482  0.9948  0.0336 -0.0965
 
              Baa    -0.0008    -0.435    -0.155    -0.145  0.4523  0.7683 -0.4529
    27 H(1)   Bbb    -0.0008    -0.423    -0.151    -0.141 -0.0331  0.5219  0.8524
              Bcc     0.0016     0.859     0.306     0.286  0.8912 -0.3706  0.2615
 
              Baa    -0.0824    -3.179    -1.134    -1.060  0.5265  0.8117  0.2529
    28 N(14)  Bbb    -0.0822    -3.170    -1.131    -1.057  0.4284 -0.5103  0.7457
              Bcc     0.1646     6.349     2.265     2.118  0.7343 -0.2842 -0.6164
 
              Baa    -0.0147    -1.966    -0.701    -0.656 -0.3134  0.9047 -0.2886
    29 C(13)  Bbb     0.0038     0.504     0.180     0.168 -0.1890  0.2384  0.9526
              Bcc     0.0109     1.462     0.522     0.488  0.9306  0.3531  0.0963
 
              Baa    -0.0957     6.928     2.472     2.311 -0.5971  0.1642  0.7851
    30 O(17)  Bbb    -0.0875     6.334     2.260     2.113 -0.3356  0.8379 -0.4305
              Bcc     0.1833   -13.262    -4.732    -4.424  0.7286  0.5205  0.4453
 
              Baa    -0.0026    -1.412    -0.504    -0.471  0.0281 -0.2576  0.9658
    31 H(1)   Bbb    -0.0019    -1.014    -0.362    -0.338  0.7241 -0.6608 -0.1973
              Bcc     0.0045     2.426     0.866     0.809  0.6891  0.7049  0.1680
 
              Baa    -0.0009    -0.483    -0.172    -0.161  0.4733  0.5130  0.7161
    32 H(1)   Bbb    -0.0009    -0.461    -0.165    -0.154 -0.4404 -0.5663  0.6967
              Bcc     0.0018     0.944     0.337     0.315  0.7629 -0.6451 -0.0421
 
              Baa    -0.0081     0.585     0.209     0.195  0.9955 -0.0147 -0.0936
    33 O(17)  Bbb    -0.0070     0.508     0.181     0.169  0.0874  0.5238  0.8473
              Bcc     0.0151    -1.092    -0.390    -0.364 -0.0365  0.8517 -0.5227
 
              Baa    -0.0017     0.124     0.044     0.041 -0.3719 -0.0044  0.9283
    34 O(17)  Bbb    -0.0016     0.117     0.042     0.039  0.8374 -0.4331  0.3334
              Bcc     0.0033    -0.241    -0.086    -0.080  0.4006  0.9013  0.1647
 
              Baa    -0.0052    -0.272    -0.097    -0.091 -0.3917  0.5357  0.7481
    35 Cl(35) Bbb    -0.0036    -0.191    -0.068    -0.064  0.9153  0.1437  0.3763
              Bcc     0.0088     0.462     0.165     0.154  0.0941  0.8321 -0.5466
 
              Baa    -0.0014    -0.742    -0.265    -0.248 -0.0047 -0.3450  0.9386
    36 H(1)   Bbb    -0.0013    -0.697    -0.249    -0.233  0.9529 -0.2861 -0.1004
              Bcc     0.0027     1.440     0.514     0.480  0.3032  0.8939  0.3301
 
              Baa    -0.0043    -2.293    -0.818    -0.765 -0.0146  0.3455  0.9383
    37 H(1)   Bbb    -0.0041    -2.167    -0.773    -0.723  0.9993  0.0364  0.0021
              Bcc     0.0084     4.459     1.591     1.487 -0.0335  0.9377 -0.3458
 
              Baa    -0.0047    -2.488    -0.888    -0.830  0.1924  0.7185  0.6683
    38 H(1)   Bbb    -0.0044    -2.350    -0.839    -0.784  0.9796 -0.1002 -0.1743
              Bcc     0.0091     4.838     1.726     1.614  0.0582 -0.6882  0.7231
 
              Baa    -0.0026    -1.395    -0.498    -0.465 -0.1006 -0.0146  0.9948
    39 H(1)   Bbb    -0.0025    -1.312    -0.468    -0.438  0.9499 -0.2987  0.0917
              Bcc     0.0051     2.708     0.966     0.903  0.2958  0.9542  0.0439
 
              Baa    -0.0022    -1.151    -0.411    -0.384 -0.0605  0.9309 -0.3602
    40 H(1)   Bbb    -0.0016    -0.875    -0.312    -0.292 -0.4346  0.3003  0.8491
              Bcc     0.0038     2.026     0.723     0.676  0.8986  0.2079  0.3864
 
              Baa    -0.0041    -2.178    -0.777    -0.727 -0.5478  0.8211  0.1601
    41 H(1)   Bbb    -0.0034    -1.805    -0.644    -0.602  0.2443 -0.0260  0.9693
              Bcc     0.0075     3.984     1.421     1.329  0.8001  0.5702 -0.1864
 
              Baa    -0.0117     0.850     0.303     0.283 -0.4451  0.7641 -0.4669
    42 O(17)  Bbb    -0.0048     0.347     0.124     0.116  0.1034  0.5618  0.8208
              Bcc     0.0165    -1.197    -0.427    -0.399  0.8895  0.3170 -0.3291
 
              Baa    -0.0025    -1.339    -0.478    -0.447 -0.2253  0.8896 -0.3972
    43 H(1)   Bbb    -0.0018    -0.984    -0.351    -0.328  0.6850  0.4346  0.5847
              Bcc     0.0044     2.323     0.829     0.775 -0.6928  0.1404  0.7073
 
              Baa    -0.0033    -1.744    -0.622    -0.582 -0.2279  0.8734 -0.4304
    44 H(1)   Bbb    -0.0024    -1.259    -0.449    -0.420  0.2693  0.4813  0.8342
              Bcc     0.0056     3.003     1.072     1.002  0.9357  0.0742 -0.3449
 
              Baa    -0.0136    -7.243    -2.584    -2.416  0.5552  0.7707  0.3126
    45 H(1)   Bbb    -0.0062    -3.314    -1.183    -1.105  0.7188 -0.6337  0.2858
              Bcc     0.0198    10.557     3.767     3.521 -0.4184 -0.0660  0.9059
 
              Baa    -0.0131    -6.985    -2.492    -2.330  0.5329 -0.2114  0.8194
    46 H(1)   Bbb    -0.0056    -2.997    -1.069    -1.000  0.7349  0.5956 -0.3243
              Bcc     0.0187     9.982     3.562     3.330 -0.4195  0.7750  0.4727
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jun 28 12:36:05 2021, MaxMem=  4294967296 cpu:        43.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Mon Jun 28 12:36:30 2021, MaxMem=  4294967296 cpu:       404.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun 28 12:36:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun 28 12:50:00 2021, MaxMem=  4294967296 cpu:     12922.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-9.62974907D-01-5.69988700D+00 1.19475032D+00
 Polarizability= 2.62136948D+02 3.38943212D+00 2.32223734D+02
                -1.90314223D+00 5.38205887D+00 2.19512016D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001579    0.000002110    0.000002632
      2        6          -0.000000364   -0.000000643    0.000001273
      3        6           0.000000150    0.000001527    0.000002434
      4        1          -0.000000686    0.000001577    0.000004330
      5        1           0.000000122    0.000000781    0.000002568
      6        1           0.000000095    0.000002725    0.000002548
      7        6          -0.000000381    0.000002319   -0.000005464
      8        1           0.000000603   -0.000002316    0.000001164
      9        1           0.000000008    0.000001586   -0.000001748
     10        1          -0.000000443   -0.000001858   -0.000000492
     11        6           0.000004403   -0.000000038   -0.000000803
     12        8           0.000002540    0.000003422   -0.000004696
     13        7          -0.000000385   -0.000002388    0.000001608
     14        1          -0.000001568   -0.000002198    0.000000397
     15        1          -0.000000442   -0.000002323   -0.000000127
     16       29          -0.000003576    0.000002267    0.000003316
     17        1           0.000000170    0.000000811    0.000002643
     18        1           0.000000669    0.000001598   -0.000001724
     19        1          -0.000000164   -0.000000632   -0.000000474
     20        6           0.000000604    0.000000490    0.000000101
     21        6          -0.000000098   -0.000001498    0.000001335
     22        1          -0.000001038   -0.000003781    0.000002078
     23        6           0.000000196   -0.000002415    0.000002639
     24        1          -0.000001309   -0.000003149    0.000003327
     25        8          -0.000000075    0.000000138   -0.000004712
     26        6           0.000000182   -0.000002013   -0.000000805
     27        1          -0.000000083    0.000001227    0.000001506
     28        7          -0.000000248   -0.000000577    0.000000083
     29        6           0.000001080    0.000000797   -0.000001396
     30        8          -0.000001688    0.000001516   -0.000001576
     31        1           0.000000902    0.000000735   -0.000004722
     32        1          -0.000000870   -0.000001743    0.000004127
     33        8          -0.000002405    0.000001506   -0.000000147
     34        8           0.000001923    0.000001179   -0.000007225
     35       17           0.000002380   -0.000003050   -0.000003539
     36        1           0.000001382    0.000002144   -0.000007975
     37        1           0.000000472   -0.000001156    0.000005782
     38        1           0.000000308    0.000004499    0.000004052
     39        1           0.000000363    0.000000144   -0.000006230
     40        1          -0.000000468   -0.000001299    0.000003374
     41        1           0.000000027    0.000000736    0.000001546
     42        8          -0.000000925    0.000003698    0.000000645
     43        1           0.000000904    0.000005056   -0.000000625
     44        1          -0.000000029   -0.000003298   -0.000002066
     45        1          -0.000000978   -0.000004759   -0.000001401
     46        1           0.000000322   -0.000003451    0.000002437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007975 RMS     0.000002379
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun 28 12:50:01 2021, MaxMem=  4294967296 cpu:         9.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010217 RMS     0.000001402
 Search for a local minimum.
 Step number   1 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14020D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00041   0.00047   0.00053   0.00082   0.00105
     Eigenvalues ---    0.00165   0.00181   0.00196   0.00236   0.00280
     Eigenvalues ---    0.00316   0.00344   0.00421   0.00452   0.00498
     Eigenvalues ---    0.00542   0.00604   0.00764   0.00915   0.01098
     Eigenvalues ---    0.01384   0.01731   0.01755   0.01966   0.02008
     Eigenvalues ---    0.02278   0.02577   0.02636   0.02847   0.03079
     Eigenvalues ---    0.03411   0.03584   0.03631   0.03736   0.03807
     Eigenvalues ---    0.03964   0.04148   0.04345   0.04396   0.04529
     Eigenvalues ---    0.04606   0.04677   0.04719   0.04752   0.04774
     Eigenvalues ---    0.04827   0.04836   0.04862   0.04912   0.04936
     Eigenvalues ---    0.05021   0.05063   0.05233   0.05282   0.05413
     Eigenvalues ---    0.05760   0.05990   0.06441   0.07288   0.07572
     Eigenvalues ---    0.08082   0.08572   0.09276   0.10419   0.10878
     Eigenvalues ---    0.11972   0.12637   0.12730   0.12968   0.12994
     Eigenvalues ---    0.13234   0.13626   0.14284   0.14361   0.15052
     Eigenvalues ---    0.15171   0.15616   0.15856   0.16046   0.16060
     Eigenvalues ---    0.17393   0.18721   0.18889   0.19475   0.19735
     Eigenvalues ---    0.20442   0.21234   0.22657   0.24377   0.24669
     Eigenvalues ---    0.27449   0.28036   0.30178   0.30445   0.30718
     Eigenvalues ---    0.31335   0.31425   0.31657   0.33054   0.34275
     Eigenvalues ---    0.34952   0.35007   0.35048   0.35118   0.35183
     Eigenvalues ---    0.35230   0.35294   0.35301   0.35523   0.35557
     Eigenvalues ---    0.36022   0.36096   0.36181   0.36195   0.36296
     Eigenvalues ---    0.37112   0.42007   0.46689   0.47204   0.47778
     Eigenvalues ---    0.47911   0.48001   0.50999   0.52874   0.54566
     Eigenvalues ---    0.54996   0.57351   0.57633   0.57670   0.79405
     Eigenvalues ---    0.81609   2.76080
 RFO step:  Lambda=-3.24462583D-08 EMin= 4.12034010D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00139513 RMS(Int)=  0.00000040
 Iteration  2 RMS(Cart)=  0.00000082 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 6.23D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91600   0.00000   0.00000   0.00005   0.00005   2.91605
    R2        2.85524   0.00000   0.00000  -0.00003  -0.00003   2.85521
    R3        2.78735   0.00000   0.00000   0.00002   0.00002   2.78737
    R4        2.05225   0.00000   0.00000  -0.00002  -0.00002   2.05223
    R5        2.88119   0.00000   0.00000  -0.00001  -0.00001   2.88118
    R6        2.88322   0.00000   0.00000   0.00002   0.00002   2.88324
    R7        2.05582   0.00000   0.00000  -0.00001  -0.00001   2.05581
    R8        2.05239   0.00000   0.00000   0.00000   0.00000   2.05238
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04723   0.00000   0.00000   0.00000   0.00000   2.04724
   R11        2.05349   0.00000   0.00000  -0.00001  -0.00001   2.05348
   R12        2.05318   0.00000   0.00000   0.00001   0.00001   2.05319
   R13        2.04968   0.00000   0.00000   0.00000   0.00000   2.04968
   R14        2.29532   0.00000   0.00000   0.00000   0.00000   2.29532
   R15        2.45447   0.00000   0.00000   0.00000   0.00000   2.45447
   R16        3.84726   0.00000   0.00000  -0.00020  -0.00020   3.84706
   R17        1.90431   0.00000   0.00000   0.00000   0.00000   1.90431
   R18        1.90924   0.00000   0.00000   0.00000   0.00000   1.90924
   R19        3.84248   0.00000   0.00000   0.00005   0.00005   3.84253
   R20        3.90646   0.00000   0.00000  -0.00004  -0.00004   3.90643
   R21        3.77829   0.00000   0.00000  -0.00001  -0.00001   3.77828
   R22        4.57262   0.00000   0.00000   0.00031   0.00031   4.57294
   R23        2.05628   0.00000   0.00000   0.00001   0.00001   2.05629
   R24        2.05036   0.00000   0.00000   0.00000   0.00000   2.05035
   R25        2.05354   0.00000   0.00000   0.00000   0.00000   2.05353
   R26        2.88171   0.00000   0.00000   0.00000   0.00000   2.88171
   R27        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R28        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
   R29        2.91257   0.00000   0.00000   0.00000   0.00000   2.91257
   R30        2.05349   0.00000   0.00000   0.00000   0.00000   2.05349
   R31        2.05138   0.00000   0.00000   0.00000   0.00000   2.05138
   R32        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R33        2.43137   0.00000   0.00000  -0.00001  -0.00001   2.43136
   R34        1.86745   0.00000   0.00000   0.00001   0.00001   1.86746
   R35        2.79538   0.00000   0.00000   0.00001   0.00001   2.79539
   R36        2.85423   0.00000   0.00000   0.00000   0.00000   2.85423
   R37        2.04795   0.00000   0.00000   0.00000   0.00000   2.04795
   R38        1.90629   0.00000   0.00000   0.00000   0.00000   1.90628
   R39        1.90383   0.00000   0.00000   0.00000   0.00000   1.90383
   R40        2.31122   0.00000   0.00000   0.00001   0.00001   2.31123
   R41        3.21013   0.00000   0.00000  -0.00013  -0.00013   3.20999
   R42        1.80227   0.00000   0.00000   0.00000   0.00000   1.80227
   R43        1.80254   0.00000   0.00000   0.00000   0.00000   1.80255
   R44        1.80141   0.00000   0.00000   0.00000   0.00000   1.80141
   R45        1.82291   0.00000   0.00000   0.00001   0.00001   1.82292
   R46        4.50301   0.00000   0.00000  -0.00040  -0.00040   4.50261
   R47        1.81665   0.00000   0.00000   0.00000   0.00000   1.81665
    A1        2.01600   0.00000   0.00000  -0.00026  -0.00026   2.01574
    A2        1.96598   0.00000   0.00000  -0.00004  -0.00004   1.96594
    A3        1.89827   0.00000   0.00000   0.00003   0.00003   1.89830
    A4        1.87102   0.00000   0.00000   0.00006   0.00006   1.87108
    A5        1.82849   0.00000   0.00000   0.00017   0.00017   1.82866
    A6        1.87455   0.00000   0.00000   0.00007   0.00007   1.87462
    A7        1.97179   0.00000   0.00000   0.00001   0.00001   1.97179
    A8        1.96614   0.00000   0.00000  -0.00004  -0.00004   1.96610
    A9        1.81128   0.00000   0.00000   0.00001   0.00001   1.81129
   A10        1.94898   0.00000   0.00000  -0.00002  -0.00002   1.94896
   A11        1.86820   0.00000   0.00000   0.00002   0.00002   1.86822
   A12        1.88745   0.00000   0.00000   0.00003   0.00003   1.88748
   A13        1.94205   0.00000   0.00000   0.00001   0.00001   1.94206
   A14        1.90736   0.00000   0.00000  -0.00001  -0.00001   1.90736
   A15        1.95331   0.00000   0.00000   0.00000   0.00000   1.95331
   A16        1.88242   0.00000   0.00000   0.00000   0.00000   1.88243
   A17        1.89141   0.00000   0.00000   0.00000   0.00000   1.89140
   A18        1.88510   0.00000   0.00000   0.00000   0.00000   1.88509
   A19        1.96856   0.00000   0.00000   0.00002   0.00002   1.96858
   A20        1.94169   0.00000   0.00000  -0.00003  -0.00003   1.94166
   A21        1.91554   0.00000   0.00000   0.00000   0.00000   1.91554
   A22        1.88482   0.00000   0.00000  -0.00004  -0.00004   1.88478
   A23        1.87177   0.00000   0.00000   0.00007   0.00007   1.87183
   A24        1.87793   0.00000   0.00000  -0.00002  -0.00002   1.87791
   A25        2.13840   0.00000   0.00000   0.00007   0.00007   2.13847
   A26        2.01212   0.00000   0.00000  -0.00006  -0.00006   2.01206
   A27        2.13221   0.00000   0.00000   0.00000   0.00000   2.13221
   A28        1.99175   0.00000   0.00000  -0.00002  -0.00002   1.99174
   A29        1.91037   0.00000   0.00000   0.00002   0.00002   1.91039
   A30        1.92550   0.00000   0.00000   0.00001   0.00001   1.92551
   A31        1.95393   0.00000   0.00000   0.00006   0.00006   1.95399
   A32        1.85685   0.00000   0.00000  -0.00001  -0.00001   1.85684
   A33        1.99311   0.00000   0.00000   0.00001   0.00001   1.99311
   A34        1.81924   0.00000   0.00000  -0.00009  -0.00009   1.81914
   A35        1.40718   0.00000   0.00000   0.00007   0.00007   1.40725
   A36        1.65145   0.00000   0.00000  -0.00011  -0.00011   1.65133
   A37        1.40669   0.00000   0.00000  -0.00019  -0.00019   1.40650
   A38        1.80115   0.00000   0.00000   0.00007   0.00007   1.80122
   A39        1.51600   0.00000   0.00000  -0.00004  -0.00004   1.51595
   A40        1.42759   0.00000   0.00000   0.00002   0.00002   1.42761
   A41        1.62825   0.00000   0.00000  -0.00004  -0.00004   1.62821
   A42        1.65421   0.00000   0.00000   0.00033   0.00033   1.65454
   A43        1.88819   0.00000   0.00000   0.00000   0.00000   1.88818
   A44        1.96348   0.00000   0.00000   0.00001   0.00001   1.96349
   A45        1.87606   0.00000   0.00000   0.00000   0.00000   1.87606
   A46        1.94034   0.00000   0.00000  -0.00001  -0.00001   1.94033
   A47        1.88317   0.00000   0.00000   0.00000   0.00000   1.88318
   A48        1.90981   0.00000   0.00000   0.00000   0.00000   1.90981
   A49        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A50        1.90247   0.00000   0.00000   0.00000   0.00000   1.90247
   A51        1.86490   0.00000   0.00000   0.00000   0.00000   1.86490
   A52        1.92303   0.00000   0.00000  -0.00001  -0.00001   1.92302
   A53        1.95291   0.00000   0.00000   0.00001   0.00001   1.95292
   A54        1.92651   0.00000   0.00000   0.00000   0.00000   1.92650
   A55        1.93097   0.00000   0.00000  -0.00001  -0.00001   1.93096
   A56        1.97798   0.00000   0.00000   0.00000   0.00000   1.97797
   A57        1.91308   0.00000   0.00000   0.00000   0.00000   1.91308
   A58        1.88346   0.00000   0.00000   0.00000   0.00000   1.88346
   A59        1.88597   0.00000   0.00000   0.00000   0.00000   1.88597
   A60        1.86923   0.00000   0.00000   0.00001   0.00001   1.86924
   A61        1.90789   0.00000   0.00000   0.00003   0.00003   1.90792
   A62        1.94707   0.00000   0.00000   0.00001   0.00001   1.94708
   A63        1.94281   0.00000   0.00000  -0.00001  -0.00001   1.94280
   A64        1.90833   0.00000   0.00000  -0.00001  -0.00001   1.90832
   A65        1.84349   0.00000   0.00000   0.00003   0.00003   1.84352
   A66        1.92983   0.00000   0.00000  -0.00002  -0.00002   1.92981
   A67        1.89098   0.00000   0.00000   0.00000   0.00000   1.89098
   A68        1.92653   0.00000   0.00000   0.00002   0.00002   1.92655
   A69        1.85097   0.00000   0.00000   0.00008   0.00008   1.85105
   A70        1.97977   0.00000   0.00000  -0.00011  -0.00011   1.97966
   A71        1.91713   0.00000   0.00000   0.00001   0.00001   1.91714
   A72        1.92771   0.00000   0.00000   0.00000   0.00000   1.92771
   A73        1.85840   0.00000   0.00000   0.00000   0.00000   1.85840
   A74        2.04009   0.00000   0.00000  -0.00001  -0.00001   2.04007
   A75        2.14006   0.00000   0.00000   0.00001   0.00001   2.14007
   A76        2.10261   0.00000   0.00000   0.00000   0.00000   2.10261
   A77        1.95929   0.00000   0.00000  -0.00005  -0.00005   1.95923
   A78        2.65806  -0.00001   0.00000   0.00003   0.00003   2.65809
   A79        2.23726   0.00000   0.00000   0.00012   0.00012   2.23738
   A80        2.10997   0.00000   0.00000  -0.00038  -0.00038   2.10959
   A81        1.85151   0.00000   0.00000  -0.00004  -0.00004   1.85148
   A82        2.10422   0.00000   0.00000   0.00004   0.00004   2.10426
   A83        1.81695  -0.00001   0.00000  -0.00008  -0.00008   1.81687
   A84        1.85669   0.00000   0.00000   0.00001   0.00001   1.85670
   A85        2.84890  -0.00001   0.00000  -0.00013  -0.00013   2.84878
   A86        1.92799   0.00000   0.00000   0.00001   0.00001   1.92800
   A87        3.20833   0.00000   0.00000   0.00014   0.00014   3.20847
   A88        3.05862   0.00000   0.00000  -0.00004  -0.00004   3.05859
   A89        3.25280   0.00000   0.00000   0.00024   0.00024   3.25304
   A90        3.18406   0.00000   0.00000   0.00031   0.00031   3.18437
    D1       -1.35219   0.00000   0.00000  -0.00031  -0.00031  -1.35250
    D2        0.87655   0.00000   0.00000  -0.00036  -0.00036   0.87619
    D3        2.91383   0.00000   0.00000  -0.00034  -0.00034   2.91349
    D4        2.77294   0.00000   0.00000  -0.00015  -0.00015   2.77279
    D5       -1.28151   0.00000   0.00000  -0.00020  -0.00020  -1.28170
    D6        0.75578   0.00000   0.00000  -0.00018  -0.00018   0.75560
    D7        0.69695   0.00000   0.00000  -0.00023  -0.00023   0.69672
    D8        2.92569   0.00000   0.00000  -0.00028  -0.00028   2.92541
    D9       -1.32021   0.00000   0.00000  -0.00026  -0.00026  -1.32047
   D10       -2.33028   0.00000   0.00000   0.00146   0.00146  -2.32882
   D11        0.84277   0.00000   0.00000   0.00129   0.00129   0.84407
   D12       -0.12314   0.00000   0.00000   0.00127   0.00127  -0.12188
   D13        3.04991   0.00000   0.00000   0.00110   0.00110   3.05101
   D14        1.86507   0.00000   0.00000   0.00145   0.00145   1.86651
   D15       -1.24507   0.00000   0.00000   0.00128   0.00128  -1.24379
   D16       -1.51288   0.00000   0.00000  -0.00133  -0.00133  -1.51421
   D17        0.52463   0.00000   0.00000  -0.00132  -0.00132   0.52331
   D18        2.54212   0.00000   0.00000  -0.00140  -0.00140   2.54072
   D19        2.53383   0.00000   0.00000  -0.00101  -0.00101   2.53282
   D20       -1.71185   0.00000   0.00000  -0.00101  -0.00101  -1.71285
   D21        0.30565   0.00000   0.00000  -0.00108  -0.00108   0.30457
   D22        0.57688   0.00000   0.00000  -0.00126  -0.00126   0.57562
   D23        2.61439   0.00000   0.00000  -0.00126  -0.00126   2.61313
   D24       -1.65130   0.00000   0.00000  -0.00133  -0.00133  -1.65264
   D25       -0.90891   0.00000   0.00000  -0.00023  -0.00023  -0.90914
   D26       -2.98583   0.00000   0.00000  -0.00023  -0.00023  -2.98606
   D27        1.21010   0.00000   0.00000  -0.00023  -0.00023   1.20987
   D28        3.13658   0.00000   0.00000  -0.00017  -0.00017   3.13641
   D29        1.05966   0.00000   0.00000  -0.00017  -0.00017   1.05948
   D30       -1.02760   0.00000   0.00000  -0.00017  -0.00017  -1.02777
   D31        1.07397   0.00000   0.00000  -0.00020  -0.00020   1.07376
   D32       -1.00295   0.00000   0.00000  -0.00021  -0.00021  -1.00316
   D33       -3.09021   0.00000   0.00000  -0.00020  -0.00020  -3.09041
   D34        0.91235   0.00000   0.00000  -0.00051  -0.00051   0.91184
   D35       -1.20868   0.00000   0.00000  -0.00044  -0.00044  -1.20912
   D36        2.99814   0.00000   0.00000  -0.00040  -0.00040   2.99773
   D37       -3.13013   0.00000   0.00000  -0.00054  -0.00054  -3.13067
   D38        1.03203   0.00000   0.00000  -0.00048  -0.00048   1.03155
   D39       -1.04434   0.00000   0.00000  -0.00044  -0.00044  -1.04478
   D40       -1.07907   0.00000   0.00000  -0.00051  -0.00051  -1.07958
   D41        3.08309   0.00000   0.00000  -0.00045  -0.00045   3.08264
   D42        1.00672   0.00000   0.00000  -0.00041  -0.00041   1.00631
   D43       -0.12713   0.00000   0.00000  -0.00080  -0.00080  -0.12793
   D44        2.98085   0.00000   0.00000  -0.00062  -0.00062   2.98024
   D45        3.10279   0.00000   0.00000   0.00016   0.00016   3.10295
   D46       -0.00746   0.00000   0.00000  -0.00001  -0.00001  -0.00747
   D47        0.23912   0.00000   0.00000   0.00007   0.00007   0.23919
   D48       -2.94494   0.00000   0.00000  -0.00025  -0.00025  -2.94519
   D49       -1.30274   0.00000   0.00000   0.00009   0.00009  -1.30265
   D50       -2.81862   0.00000   0.00000  -0.00053  -0.00053  -2.81916
   D51        1.37245   0.00000   0.00000  -0.00066  -0.00066   1.37179
   D52       -0.68766   0.00000   0.00000  -0.00068  -0.00068  -0.68834
   D53       -0.29942   0.00000   0.00000   0.00062   0.00062  -0.29880
   D54        2.73096   0.00000   0.00000   0.00038   0.00038   2.73134
   D55        1.11395   0.00000   0.00000   0.00044   0.00044   1.11438
   D56       -2.48260   0.00000   0.00000   0.00054   0.00054  -2.48206
   D57        0.54779   0.00000   0.00000   0.00030   0.00030   0.54808
   D58       -1.06923   0.00000   0.00000   0.00035   0.00035  -1.06888
   D59        1.78182   0.00000   0.00000   0.00061   0.00061   1.78242
   D60       -1.47098   0.00000   0.00000   0.00037   0.00037  -1.47062
   D61       -3.08800   0.00000   0.00000   0.00042   0.00042  -3.08758
   D62        2.99390   0.00000   0.00000   0.00077   0.00077   2.99467
   D63        0.80256   0.00000   0.00000   0.00059   0.00059   0.80315
   D64       -1.23132   0.00000   0.00000   0.00069   0.00069  -1.23063
   D65       -3.08248   0.00000   0.00000  -0.00066  -0.00066  -3.08314
   D66        1.12501   0.00000   0.00000  -0.00073  -0.00073   1.12428
   D67       -0.90852   0.00000   0.00000  -0.00073  -0.00073  -0.90925
   D68        0.09234   0.00000   0.00000  -0.00038  -0.00038   0.09196
   D69       -1.98336   0.00000   0.00000  -0.00044  -0.00044  -1.98381
   D70        2.26629   0.00000   0.00000  -0.00044  -0.00044   2.26585
   D71       -1.55456   0.00000   0.00000  -0.00072  -0.00072  -1.55527
   D72        2.65293   0.00000   0.00000  -0.00079  -0.00079   2.65215
   D73        0.61940   0.00000   0.00000  -0.00078  -0.00078   0.61862
   D74       -3.00851   0.00000   0.00000   0.00006   0.00006  -3.00846
   D75        0.24528   0.00000   0.00000   0.00032   0.00032   0.24560
   D76        1.86226   0.00000   0.00000   0.00023   0.00023   1.86249
   D77        2.58302   0.00000   0.00000   0.00097   0.00097   2.58399
   D78       -1.05073   0.00000   0.00000   0.00012   0.00012  -1.05061
   D79        1.16914   0.00000   0.00000   0.00088   0.00088   1.17002
   D80       -2.46461   0.00000   0.00000   0.00003   0.00003  -2.46458
   D81       -0.62951   0.00000   0.00000   0.00082   0.00082  -0.62869
   D82        2.01993   0.00000   0.00000  -0.00004  -0.00004   2.01989
   D83       -2.06122   0.00000   0.00000   0.00079   0.00079  -2.06043
   D84        0.58822   0.00000   0.00000  -0.00007  -0.00007   0.58816
   D85       -0.95074   0.00000   0.00000  -0.00002  -0.00002  -0.95076
   D86       -3.03138   0.00000   0.00000  -0.00002  -0.00002  -3.03140
   D87        1.10153   0.00000   0.00000  -0.00001  -0.00001   1.10152
   D88       -3.07155   0.00000   0.00000  -0.00001  -0.00001  -3.07156
   D89        1.13100   0.00000   0.00000  -0.00001  -0.00001   1.13099
   D90       -1.01927   0.00000   0.00000   0.00000   0.00000  -1.01928
   D91        1.13328   0.00000   0.00000  -0.00001  -0.00001   1.13328
   D92       -0.94735   0.00000   0.00000  -0.00001  -0.00001  -0.94736
   D93       -3.09763   0.00000   0.00000   0.00000   0.00000  -3.09763
   D94       -3.12268   0.00000   0.00000   0.00004   0.00004  -3.12264
   D95        1.04243   0.00000   0.00000   0.00004   0.00004   1.04247
   D96       -1.04458   0.00000   0.00000   0.00004   0.00004  -1.04455
   D97       -1.04829   0.00000   0.00000   0.00003   0.00003  -1.04826
   D98        3.11681   0.00000   0.00000   0.00004   0.00004   3.11685
   D99        1.02980   0.00000   0.00000   0.00003   0.00003   1.02983
   D100       1.11733   0.00000   0.00000   0.00003   0.00003   1.11736
   D101      -1.00075   0.00000   0.00000   0.00004   0.00004  -1.00071
   D102      -3.08777   0.00000   0.00000   0.00003   0.00003  -3.08773
   D103      -0.86764   0.00000   0.00000  -0.00008  -0.00008  -0.86772
   D104       1.18680   0.00000   0.00000  -0.00004  -0.00004   1.18676
   D105      -3.00775   0.00000   0.00000  -0.00006  -0.00006  -3.00782
   D106      -2.93621   0.00000   0.00000  -0.00008  -0.00008  -2.93630
   D107      -0.88177   0.00000   0.00000  -0.00005  -0.00005  -0.88182
   D108       1.20686   0.00000   0.00000  -0.00007  -0.00007   1.20680
   D109       1.19867   0.00000   0.00000  -0.00008  -0.00008   1.19859
   D110      -3.03008   0.00000   0.00000  -0.00004  -0.00004  -3.03012
   D111      -0.94145   0.00000   0.00000  -0.00006  -0.00006  -0.94150
   D112       2.80574   0.00000   0.00000  -0.00001  -0.00001   2.80573
   D113      -0.30443   0.00000   0.00000  -0.00004  -0.00004  -0.30446
   D114      -1.19918   0.00000   0.00000  -0.00028  -0.00028  -1.19946
   D115       1.77415   0.00000   0.00000   0.00036   0.00036   1.77452
   D116      -2.47405   0.00000   0.00000   0.00048   0.00048  -2.47358
   D117      -0.42931   0.00000   0.00000   0.00048   0.00048  -0.42882
   D118      -0.33920   0.00000   0.00000   0.00035   0.00035  -0.33884
   D119       1.69578   0.00000   0.00000   0.00047   0.00047   1.69625
   D120      -2.54266   0.00000   0.00000   0.00048   0.00048  -2.54218
   D121      -2.38128   0.00000   0.00000   0.00035   0.00035  -2.38093
   D122      -0.34631   0.00000   0.00000   0.00047   0.00047  -0.34584
   D123       1.69844   0.00000   0.00000   0.00047   0.00047   1.69891
   D124       1.67567   0.00000   0.00000  -0.00016  -0.00016   1.67551
   D125      -1.49663   0.00000   0.00000  -0.00014  -0.00014  -1.49677
   D126      -2.49140   0.00000   0.00000  -0.00014  -0.00014  -2.49154
   D127       0.61948   0.00000   0.00000  -0.00011  -0.00011   0.61937
   D128      -0.42323   0.00000   0.00000  -0.00014  -0.00014  -0.42337
   D129       2.68765   0.00000   0.00000  -0.00011  -0.00011   2.68754
   D130       2.54422   0.00000   0.00000  -0.00017  -0.00017   2.54404
   D131      -0.56486   0.00000   0.00000  -0.00020  -0.00020  -0.56506
   D132       2.59289   0.00000   0.00000   0.00002   0.00002   2.59291
   D133       0.51451   0.00000   0.00000   0.00005   0.00005   0.51456
   D134      -0.21428   0.00000   0.00000   0.00020   0.00020  -0.21409
   D135      -2.45423   0.00000   0.00000   0.00019   0.00019  -2.45404
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.006226     0.001800     NO 
 RMS     Displacement     0.001395     0.001200     NO 
 Predicted change in Energy=-1.622313D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun 28 12:50:01 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.821393   -0.920369   -0.087111
      2          6           0       -4.172493   -0.606063   -0.763067
      3          6           0       -5.362239   -1.207559   -0.023278
      4          1           0       -5.219884   -2.269525    0.154264
      5          1           0       -6.256812   -1.087925   -0.626020
      6          1           0       -5.533225   -0.721959    0.929929
      7          6           0       -4.366343    0.884703   -1.023715
      8          1           0       -3.532915    1.330094   -1.560226
      9          1           0       -4.498963    1.432840   -0.095036
     10          1           0       -5.255492    1.039047   -1.625416
     11          6           0       -2.499682   -0.096173    1.137659
     12          8           0       -1.416229    0.426005    1.307330
     13          7           0       -1.679926   -0.790914   -1.012291
     14          1           0       -1.545594   -1.660547   -1.503403
     15          1           0       -1.876199   -0.093328   -1.716284
     16         29           0       -0.014767   -0.098373   -0.073002
     17          1           0        2.729776   -2.055100    0.662765
     18          1           0        4.405546   -0.552092    1.671234
     19          1           0        5.436268   -0.712899    0.254974
     20          6           0        4.682076   -1.213133    0.856506
     21          6           0        3.484440   -1.625224    0.007222
     22          1           0        4.672143   -2.275289   -1.679151
     23          6           0        3.903481   -2.671469   -1.021101
     24          1           0        3.081913   -3.019929   -1.639167
     25          8           0        3.429620    1.633860    0.373199
     26          6           0        2.832563   -0.416282   -0.692077
     27          1           0        5.135683   -2.096256    1.292930
     28          7           0        1.522475   -0.770239   -1.280795
     29          6           0        2.550603    0.698239    0.287528
     30          8           0        1.512676    0.707567    0.934423
     31          1           0        3.018024    2.432350    0.785001
     32          1           0        4.310456   -3.539018   -0.512763
     33          8           0       -0.066011   -2.135265    1.232499
     34          8           0        1.948022    3.751513    0.766730
     35         17           0       -0.111154    2.230888   -1.344290
     36          1           0        1.549374    4.063549    1.574460
     37          1           0        0.077770   -3.029989    0.935213
     38          1           0        0.152149   -2.127080    2.161048
     39          1           0        1.223489    3.458586    0.201232
     40          1           0       -4.105493   -1.112058   -1.723783
     41          1           0       -2.838163   -1.947035    0.266529
     42          8           0       -3.452191   -0.013984    2.016857
     43          1           0       -3.162803    0.494906    2.779378
     44          1           0        3.503196   -0.038382   -1.454905
     45          1           0        1.406997   -0.301075   -2.166318
     46          1           0        1.478311   -1.758221   -1.472947
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543106   0.000000
     3  C    2.557822   1.524657   0.000000
     4  H    2.762471   2.169246   1.086075   0.000000
     5  H    3.481466   2.143679   1.085298   1.755062   0.000000
     6  H    2.903062   2.175145   1.083350   1.759205   1.754562
     7  C    2.553896   1.525745   2.523934   3.473517   2.761031
     8  H    2.782250   2.189344   3.485444   4.329273   3.760209
     9  H    2.889965   2.170247   2.778867   3.780131   3.118691
    10  H    3.482891   2.150097   2.761427   3.757017   2.554494
    11  C    1.510913   2.582836   3.282862   3.618013   4.267336
    12  O    2.394091   3.598430   4.473259   4.802419   5.427805
    13  N    1.475012   2.511807   3.835514   4.009793   4.602750
    14  H    2.044849   2.925856   4.118585   4.076655   4.826310
    15  H    2.057083   2.538600   4.032401   4.406247   4.622518
    16  Cu   2.924555   4.245071   5.461522   5.644360   6.344145
    17  H    5.715366   7.195418   8.165151   7.968792   9.129905
    18  H    7.446881   8.916921   9.935322   9.894426  10.920181
    19  H    8.267347   9.663132  10.813411  10.769717  11.732217
    20  C    7.568234   9.021914  10.082773   9.982881  11.039603
    21  C    6.345806   7.762774   8.856586   8.729376   9.776589
    22  H    7.779684   9.047271  10.225986  10.060499  11.043595
    23  C    7.011605   8.339894   9.433570   9.207541  10.290541
    24  H    6.454924   7.695499   8.786324   8.526390   9.590145
    25  O    6.768391   8.006277   9.248115   9.492010  10.111059
    26  C    5.708529   7.007986   8.260036   8.306185   9.114396
    27  H    8.161021   9.648313  10.617370  10.419421  11.596898
    28  N    4.507395   5.720810   7.012267   7.054549   7.813256
    29  C    5.623040   6.928562   8.145043   8.319005   9.033023
    30  O    4.741082   6.076861   7.200650   7.402641   8.125498
    31  H    6.789705   7.958141   9.172299   9.506239  10.020275
    32  H    7.609321   8.979160   9.961743   9.637630  10.848403
    33  O    3.287776   4.814971   5.521562   5.267165   6.548056
    34  O    6.730739   7.667429   8.868846   9.381199   9.627005
    35  Cl   4.342386   4.988045   6.414194   6.971263   7.021364
    36  H    6.834022   7.746552   8.837859   9.378041   9.608140
    37  H    3.728376   5.179219   5.816671   5.408634   6.807055
    38  H    3.918204   5.437506   6.002106   5.736393   7.065577
    39  H    5.968203   6.824065   8.074350   8.621515   8.792611
    40  H    2.089103   1.087886   2.116660   2.471570   2.415334
    41  H    1.085996   2.153767   2.646086   2.406075   3.636190
    42  O    2.376157   2.932126   3.038923   3.417814   4.000506
    43  H    3.215015   3.844544   3.948517   4.331845   4.865694
    44  H    6.530634   7.727685   9.056074   9.146560   9.851211
    45  H    4.752463   5.761323   7.157995   7.292150   7.856566
    46  H    4.594560   5.810592   7.014121   6.911950   7.810167
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785623   0.000000
     8  H    3.796450   1.086656   0.000000
     9  H    2.600655   1.086502   1.758007   0.000000
    10  H    3.115776   1.084644   1.748208   1.751991   0.000000
    11  C    3.104374   3.019616   3.221862   2.802596   4.064209
    12  O    4.290676   3.787790   3.677039   3.533214   4.869986
    13  N    4.315655   3.166174   2.869229   3.705861   4.063170
    14  H    4.764792   3.829493   3.591185   4.502769   4.589775
    15  H    4.557571   2.763515   2.189794   3.440425   3.565131
    16  Cu   5.643413   4.561416   4.077956   4.738472   5.582913
    17  H    8.374117   7.863941   7.458052   8.061927   8.864200
    18  H    9.967825   9.288335   8.775199   9.292467  10.331277
    19  H   10.990242  10.013919   9.376301  10.170326  10.996314
    20  C   10.227365   9.476816   8.932787   9.601983  10.487493
    21  C    9.109641   8.306465   7.773936   8.549675   9.281717
    22  H   10.647519   9.597363   8.963030  10.018425  10.466406
    23  C    9.831506   9.002019   8.461864   9.397021   9.900500
    24  H    9.279090   8.432168   7.917379   8.926431   9.272961
    25  O    9.283986   7.955479   7.232379   7.944941   8.931934
    26  C    8.527060   7.323032   6.657539   7.584655   8.270776
    27  H   10.763180  10.224552   9.748075  10.354099  11.239368
    28  N    7.394088   6.122345   5.481465   6.520530   7.023755
    29  C    8.232734   7.042604   6.389259   7.098054   8.044291
    30  O    7.189456   6.199077   5.662933   6.142118   7.243670
    31  H    9.115620   7.758579   7.044847   7.634041   8.729403
    32  H   10.339983   9.752806   9.291066  10.124216  10.663210
    33  O    5.655034   5.718703   5.641583   5.843355   6.721209
    34  O    8.718236   7.162089   6.427961   6.905253   8.060426
    35  Cl   6.579531   4.474553   3.544928   4.631456   5.288075
    36  H    8.572031   7.200784   6.567168   6.803693   8.105124
    37  H    6.067149   6.237977   6.186647   6.474932   7.180360
    38  H    5.984438   6.295262   6.275320   6.276607   7.321493
    39  H    7.978792   6.274679   5.500599   6.077654   7.153182
    40  H    3.038550   2.131946   2.513704   3.046989   2.441194
    41  H    3.033854   3.466815   3.815664   3.783192   4.282478
    42  O    2.452211   3.299756   3.822118   2.765705   4.198442
    43  H    3.243473   4.007988   4.434714   3.305647   4.906898
    44  H    9.370785   7.935217   7.168730   8.249139   8.826356
    45  H    7.611213   6.003588   5.237442   6.494385   6.817424
    46  H    7.483935   6.430151   5.887079   6.914428   7.293289
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214631   0.000000
    13  N    2.403528   2.632692   0.000000
    14  H    3.214460   3.502949   1.007719   0.000000
    15  H    2.921254   3.102180   1.010324   1.615794   0.000000
    16  Cu   2.764147   2.035777   2.033379   2.613401   2.483008
    17  H    5.604477   4.874496   4.883591   4.809028   5.542872
    18  H    6.940802   5.914572   6.655172   6.835427   7.151647
    19  H    8.008670   7.025758   7.228573   7.261978   7.598809
    20  C    7.273534   6.330824   6.644226   6.674820   7.133314
    21  C    6.278982   5.469404   5.329743   5.252093   5.835549
    22  H    8.007374   7.299612   6.557199   6.250524   6.902399
    23  C    7.231382   6.581432   5.891604   5.563002   6.366693
    24  H    6.885733   6.386673   5.294959   4.824953   5.757934
    25  O    6.223667   5.080725   5.822935   6.255198   5.958257
    26  C    5.646525   4.770672   4.539322   4.623279   4.829672
    27  H    7.894507   7.020652   7.312352   7.255948   7.888825
    28  N    4.741417   4.094555   3.213705   3.202382   3.492684
    29  C    5.182586   4.104859   4.669527   5.054714   4.923252
    30  O    4.097112   2.965944   4.028381   4.572087   4.376317
    31  H    6.079711   4.894982   5.974146   6.543333   6.048875
    32  H    7.807372   7.199241   6.609560   6.229233   7.183031
    33  O    3.176421   2.896341   3.074262   3.146376   4.017662
    34  O    5.892738   4.761244   6.079521   6.830026   5.964297
    35  Cl   4.156965   3.462935   3.420901   4.150446   2.942065
    36  H    5.821421   4.700840   6.378516   7.198426   6.312145
    37  H    3.910437   3.783437   3.449018   3.233811   4.412755
    38  H    3.493439   3.115588   3.900246   4.065487   4.825354
    39  H    5.232133   4.169906   5.287788   6.064579   5.089305
    40  H    3.434894   4.334215   2.548083   2.627259   2.451045
    41  H    2.073434   2.955754   2.076899   2.210309   2.879783
    42  O    1.298852   2.200490   3.594479   4.328800   4.052948
    43  H    1.866640   2.285211   4.269544   5.059995   4.712997
    44  H    6.539058   5.660949   5.256137   5.303212   5.386022
    45  H    5.120585   4.534918   3.331789   3.317441   3.320401
    46  H    5.040049   4.569370   3.335019   3.025635   3.752841
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.450022   0.000000
    18  H    4.773613   2.466626   0.000000
    19  H    5.495361   3.048425   1.758988   0.000000
    20  C    4.915995   2.134928   1.085000   1.086684   0.000000
    21  C    3.818659   1.088140   2.183800   2.168721   1.524937
    22  H    5.411636   3.050548   3.776978   2.601113   2.749151
    23  C    4.782507   2.143105   3.463019   2.795318   2.501672
    24  H    4.536274   2.520672   4.336009   3.801729   3.471803
    25  O    3.881176   3.765907   2.723180   3.089966   3.147634
    26  C    2.931144   2.128823   2.842175   2.786426   2.540429
    27  H    5.690732   2.487405   1.749474   1.755387   1.084496
    28  N    2.067192   2.624094   4.132089   4.204717   3.840219
    29  C    2.710294   2.784562   2.630358   3.212388   2.918948
    30  O    1.999382   3.031083   3.240112   4.227759   3.706785
    31  H    4.042097   4.498359   3.408448   4.002677   4.007958
    32  H    5.544275   2.466258   3.701435   3.137487   2.724471
    33  O    2.419894   2.854374   4.763795   5.766607   4.851394
    34  O    4.402195   5.859924   5.037714   5.688649   5.668406
    35  Cl   2.655358   5.519860   6.102371   6.480541   6.299193
    36  H    4.741547   6.297809   5.428740   6.297892   6.178402
    37  H    3.101521   2.838622   5.040967   5.877511   4.950434
    38  H    3.022332   2.982314   4.562005   5.792663   4.801809
    39  H    3.776300   5.734340   5.326531   5.928886   5.849459
    40  H    4.526221   7.301085   9.180277   9.752949   9.159119
    41  H    3.391814   5.583067   7.509353   8.365969   7.578963
    42  O    4.023744   6.649545   7.883720   9.088312   8.303654
    43  H    4.289310   6.760553   7.720368   9.042977   8.255723
    44  H    3.780121   3.024873   3.294067   2.667475   2.848231
    45  H    2.538596   3.581907   4.876587   4.718821   4.549225
    46  H    2.635189   2.493104   4.461986   4.443403   3.998447
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162655   0.000000
    23  C    1.525671   1.086660   0.000000
    24  H    2.194955   1.756394   1.085543   0.000000
    25  O    3.280026   4.586660   4.550217   5.082152   0.000000
    26  C    1.541267   2.795403   2.518132   2.781750   2.386288
    27  H    2.145115   3.013335   2.684014   3.697071   4.203608
    28  N    2.497858   3.513441   3.057989   2.760684   3.486057
    29  C    2.519743   4.148569   3.859756   4.221281   1.286622
    30  O    3.192095   5.070546   4.577981   4.793756   2.201741
    31  H    4.157690   5.565071   5.485891   5.967245   0.988219
    32  H    2.148324   1.757353   1.084749   1.745725   5.321605
    33  O    3.790402   5.563040   4.595986   4.351841   5.211922
    34  O    5.643291   7.051632   6.948011   7.275059   2.614279
    35  Cl   5.442838   6.580098   6.344671   6.152537   3.980363
    36  H    6.209899   7.779366   7.592049   7.927908   3.298748
    37  H    3.799992   5.339732   4.311817   3.956313   5.770810
    38  H    3.999374   5.932912   4.949234   4.880812   5.299329
    39  H    5.567285   6.950279   6.801031   6.986556   2.868137
    40  H    7.801718   8.854490   8.189577   7.436796   8.289471
    41  H    6.336096   7.765186   6.901634   6.311107   7.219369
    42  O    7.399431   9.207539   8.390311   8.068254   7.264731
    43  H    7.507706   9.430739   8.625655   8.418674   7.109638
    44  H    2.157831   2.533866   2.698437   3.016795   2.478663
    45  H    3.285333   3.846561   3.628046   3.236572   3.779434
    46  H    2.496626   3.241982   2.630520   2.047212   4.326901
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473749   0.000000
    28  N    1.479258   4.630081   0.000000
    29  C    1.510392   3.937344   2.381830   0.000000
    30  O    2.377108   4.595229   2.662931   1.223050   0.000000
    31  H    3.214165   5.025012   4.093990   1.863626   2.294183
    32  H    3.459452   2.454199   4.003604   4.657457   5.287288
    33  O    3.880803   5.202191   3.271580   3.970942   3.265394
    34  O    4.503449   6.680904   4.981937   3.148844   3.079489
    35  Cl   4.012276   7.294409   3.417535   3.478044   3.185885
    36  H    5.181954   7.133307   5.614153   3.739513   3.416666
    37  H    4.131395   5.155802   3.479129   4.520408   4.003534
    38  H    4.272210   5.058674   3.945263   4.152720   3.375036
    39  H    4.289723   6.881376   4.490964   3.064016   2.861696
    40  H    7.048769   9.770800   5.655714   7.185134   6.476181
    41  H    5.951409   8.041019   4.774330   6.003059   5.140311
    42  O    6.855531   8.866313   6.016123   6.287398   5.132466
    43  H    6.987537   8.819779   6.327514   6.236479   5.030824
    44  H    1.083727   3.801376   2.118770   2.118046   3.198046
    45  H    2.053995   5.393715   1.008762   2.885796   3.262380
    46  H    2.060232   4.597903   1.007463   3.206755   3.446262
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.245944   0.000000
    33  O    5.529433   4.916292   0.000000
    34  O    1.698655   7.769817   6.239185   0.000000
    35  Cl   3.790280   7.316686   5.070027   3.317968   0.000000
    36  H    2.332593   8.353389   6.414959   0.953264   3.825585
    37  H    6.205224   4.502375   0.953721   7.036690   5.736607
    38  H    5.558340   5.141435   0.953868   6.302947   5.598983
    39  H    2.148093   7.681512   5.832452   0.964647   2.382677
    40  H    8.342741   8.842223   5.109205   8.154878   5.222457
    41  H    7.330945   7.365084   2.941659   7.458635   5.242744
    42  O    7.026073   8.892893   4.072010   6.701052   5.243976
    43  H    6.777452   9.108257   4.347500   6.385670   5.415795
    44  H    3.370027   3.713995   4.935413   4.660208   4.269116
    45  H    4.333278   4.652805   4.133517   5.031794   3.064531
    46  H    5.002992   3.480551   3.137918   5.966067   4.296038
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.272726   0.000000
    38  H    6.373399   1.524286   0.000000
    39  H    1.535558   6.629707   6.015673   0.000000
    40  H    8.345229   5.314923   5.852324   7.279733   0.000000
    41  H    7.555680   3.181602   3.544515   6.761806   2.502929
    42  O    6.468203   4.767270   4.180578   6.100592   3.952842
    43  H    6.032550   5.130998   4.271539   5.888106   4.873341
    44  H    5.460797   5.137697   5.354185   4.490951   7.688773
    45  H    5.750098   4.339737   4.861588   4.446798   5.589372
    46  H    6.571510   3.062375   3.885959   5.484787   5.626660
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.679061   0.000000
    43  H    3.518932   0.961329   0.000000
    44  H    6.842451   7.773747   7.915118   0.000000
    45  H    5.162297   6.418184   6.780602   2.229163   0.000000
    46  H    4.657614   6.287363   6.685715   2.656753   1.615278
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.12D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.821139   -0.920164   -0.087617
      2          6           0       -4.172230   -0.605704   -0.763519
      3          6           0       -5.361962   -1.207623   -0.024052
      4          1           0       -5.219516   -2.269650    0.153055
      5          1           0       -6.256511   -1.087822   -0.626796
      6          1           0       -5.533049   -0.722437    0.929349
      7          6           0       -4.366207    0.885152   -1.023556
      8          1           0       -3.532790    1.330847   -1.559832
      9          1           0       -4.498933    1.432888   -0.094655
     10          1           0       -5.255336    1.039663   -1.625243
     11          6           0       -2.499578   -0.096451    1.137517
     12          8           0       -1.416184    0.425759    1.307469
     13          7           0       -1.679631   -0.790214   -1.012676
     14          1           0       -1.545188   -1.659629   -1.504144
     15          1           0       -1.875929   -0.092353   -1.716388
     16         29           0       -0.014592   -0.097909   -0.073001
     17          1           0        2.730095   -2.054682    0.662107
     18          1           0        4.405662   -0.551936    1.671302
     19          1           0        5.436482   -0.712053    0.255035
     20          6           0        4.682302   -1.212611    0.856314
     21          6           0        3.484756   -1.624460    0.006788
     22          1           0        4.672618   -2.273706   -1.679788
     23          6           0        3.903955   -2.670235   -1.021949
     24          1           0        3.082456   -3.018514   -1.640208
     25          8           0        3.429604    1.634465    0.374125
     26          6           0        2.832804   -0.415287   -0.692044
     27          1           0        5.135968   -2.095873    1.292395
     28          7           0        1.522784   -0.769123   -1.280986
     29          6           0        2.550681    0.698797    0.288011
     30          8           0        1.512716    0.707756    0.934850
     31          1           0        3.017909    2.432744    0.786237
     32          1           0        4.310983   -3.537959   -0.513950
     33          8           0       -0.065718   -2.135351    1.231645
     34          8           0        1.947783    3.751813    0.768456
     35         17           0       -0.111126    2.231876   -1.343320
     36          1           0        1.549058    4.063473    1.576293
     37          1           0        0.078165   -3.029937    0.933993
     38          1           0        0.152387   -2.127534    2.160210
     39          1           0        1.223310    3.459054    0.202793
     40          1           0       -4.105126   -1.111291   -1.724443
     41          1           0       -2.837832   -1.946981    0.265593
     42          8           0       -3.452146   -0.014720    2.016693
     43          1           0       -3.162850    0.493879    2.779444
     44          1           0        3.503446   -0.037005   -1.454674
     45          1           0        1.407313   -0.299599   -2.166318
     46          1           0        1.478725   -1.757029   -1.473553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4238780      0.1673210      0.1444482
 Leave Link  202 at Mon Jun 28 12:50:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.4820766365 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3123
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     208
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    409.079 Ang**2
 GePol: Cavity volume                                =    453.482 Ang**3
 Leave Link  301 at Mon Jun 28 12:50:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.34D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   659   659   665   665   665 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Mon Jun 28 12:50:03 2021, MaxMem=  4294967296 cpu:        22.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun 28 12:50:04 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-14649.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000180    0.000017   -0.000077 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Mon Jun 28 12:50:08 2021, MaxMem=  4294967296 cpu:        58.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29259387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.13D-14 for   3122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.95D-15 for   3096     42.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.10D-14 for   3122.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.53D-11 for   2861   2810.
 E= -3057.96338801732    
 DIIS: error= 3.17D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96338801732     IErMin= 1 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=1.08D-02              OVMax= 3.37D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  1.00D+00
 E= -3057.96339275202     Delta-E=       -0.000004734705 Rises=F Damp=F
 DIIS: error= 6.00D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96339275202     IErMin= 2 ErrMin= 6.00D-06
 ErrMax= 6.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 1.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.84D-06 MaxDP=1.60D-03 DE=-4.73D-06 OVMax= 8.64D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  1.00D+00  1.05D+00
 E= -3057.96339289990     Delta-E=       -0.000000147884 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96339289990     IErMin= 3 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-01 0.211D+00 0.819D+00
 Coeff:     -0.298D-01 0.211D+00 0.819D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.07D-07 MaxDP=1.73D-04 DE=-1.48D-07 OVMax= 1.90D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  1.00D+00  1.06D+00  1.01D+00
 E= -3057.96339290563     Delta-E=       -0.000000005722 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96339290563     IErMin= 4 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 2.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-03-0.570D-01 0.380D+00 0.676D+00
 Coeff:      0.834D-03-0.570D-01 0.380D+00 0.676D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=8.98D-05 DE=-5.72D-09 OVMax= 1.01D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00  1.06D+00  1.08D+00  9.24D-01
 E= -3057.96339290811     Delta-E=       -0.000000002487 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96339290811     IErMin= 5 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-02-0.388D-01 0.120D+00 0.301D+00 0.616D+00
 Coeff:      0.213D-02-0.388D-01 0.120D+00 0.301D+00 0.616D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=2.53D-05 DE=-2.49D-09 OVMax= 3.77D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.09D-08    CP:  1.00D+00  1.06D+00  1.08D+00  9.72D-01  1.05D+00
 E= -3057.96339290829     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96339290829     IErMin= 6 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 9.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-03-0.645D-02-0.149D-01 0.969D-02 0.250D+00 0.761D+00
 Coeff:      0.726D-03-0.645D-02-0.149D-01 0.969D-02 0.250D+00 0.761D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.07D-08 MaxDP=1.96D-05 DE=-1.73D-10 OVMax= 4.60D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.00D+00  1.15D+00
                    CP:  1.24D+00
 E= -3057.96339290866     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 2.65D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96339290866     IErMin= 7 ErrMin= 2.65D-07
 ErrMax= 2.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-11 BMatP= 1.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-03 0.633D-02-0.332D-01-0.651D-01-0.389D-01 0.318D+00
 Coeff-Com:  0.813D+00
 Coeff:     -0.194D-03 0.633D-02-0.332D-01-0.651D-01-0.389D-01 0.318D+00
 Coeff:      0.813D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=7.52D-06 DE=-3.70D-10 OVMax= 4.96D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.02D+00  1.21D+00
                    CP:  1.32D+00  1.26D+00
 E= -3057.96339290855     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -3057.96339290866     IErMin= 8 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 7.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-03 0.488D-02-0.694D-02-0.274D-01-0.106D+00-0.171D+00
 Coeff-Com:  0.313D+00 0.993D+00
 Coeff:     -0.343D-03 0.488D-02-0.694D-02-0.274D-01-0.106D+00-0.171D+00
 Coeff:      0.313D+00 0.993D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=8.63D-06 DE= 1.08D-10 OVMax= 6.16D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.03D+00  1.23D+00
                    CP:  1.41D+00  1.62D+00  1.49D+00
 E= -3057.96339290868     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96339290868     IErMin= 9 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 4.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.342D-02 0.268D-01 0.455D-01-0.185D-01-0.377D+00
 Coeff-Com: -0.583D+00 0.492D+00 0.142D+01
 Coeff:      0.103D-04-0.342D-02 0.268D-01 0.455D-01-0.185D-01-0.377D+00
 Coeff:     -0.583D+00 0.492D+00 0.142D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.54D-08 MaxDP=5.18D-06 DE=-1.31D-10 OVMax= 1.10D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.04D+00  1.23D+00
                    CP:  1.45D+00  2.19D+00  2.59D+00  2.10D+00
 E= -3057.96339290890     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96339290890     IErMin=10 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 3.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-03-0.932D-02 0.287D-01 0.700D-01 0.130D+00-0.431D-01
 Coeff-Com: -0.831D+00-0.928D+00 0.916D+00 0.167D+01
 Coeff:      0.485D-03-0.932D-02 0.287D-01 0.700D-01 0.130D+00-0.431D-01
 Coeff:     -0.831D+00-0.928D+00 0.916D+00 0.167D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.22D-08 MaxDP=1.31D-05 DE=-2.22D-10 OVMax= 1.94D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.47D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.04D+00  1.22D+00
                    CP:  1.47D+00  2.94D+00  3.00D+00  3.00D+00  2.84D+00
 E= -3057.96339290891     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 5.91D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96339290891     IErMin=11 ErrMin= 5.91D-08
 ErrMax= 5.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 2.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.745D-04-0.284D-03-0.507D-02-0.533D-02 0.278D-01 0.128D+00
 Coeff-Com:  0.975D-01-0.332D+00-0.381D+00 0.259D+00 0.121D+01
 Coeff:      0.745D-04-0.284D-03-0.507D-02-0.533D-02 0.278D-01 0.128D+00
 Coeff:      0.975D-01-0.332D+00-0.381D+00 0.259D+00 0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=3.91D-06 DE=-1.18D-11 OVMax= 8.34D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.06D+00  1.08D+00  1.03D+00  1.22D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -3057.96339290896     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 3.74D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96339290896     IErMin=12 ErrMin= 3.74D-08
 ErrMax= 3.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-13 BMatP= 3.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-04 0.117D-02-0.577D-02-0.113D-01-0.738D-02 0.516D-01
 Coeff-Com:  0.147D+00 0.336D-02-0.270D+00-0.119D+00 0.455D+00 0.755D+00
 Coeff:     -0.380D-04 0.117D-02-0.577D-02-0.113D-01-0.738D-02 0.516D-01
 Coeff:      0.147D+00 0.336D-02-0.270D+00-0.119D+00 0.455D+00 0.755D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.57D-09 MaxDP=2.27D-06 DE=-4.64D-11 OVMax= 1.35D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.04D-09    CP:  1.00D+00  1.06D+00  1.08D+00  1.03D+00  1.22D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.20D+00
 E= -3057.96339290918     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 3.37D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96339290918     IErMin=13 ErrMin= 3.37D-08
 ErrMax= 3.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 9.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04 0.333D-03-0.497D-03-0.166D-02-0.678D-02-0.115D-01
 Coeff-Com:  0.161D-01 0.632D-01-0.645D-03-0.671D-01-0.112D+00 0.168D+00
 Coeff-Com:  0.952D+00
 Coeff:     -0.225D-04 0.333D-03-0.497D-03-0.166D-02-0.678D-02-0.115D-01
 Coeff:      0.161D-01 0.632D-01-0.645D-03-0.671D-01-0.112D+00 0.168D+00
 Coeff:      0.952D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.45D-09 MaxDP=2.84D-07 DE=-2.19D-10 OVMax= 4.51D-07

 Error on total polarization charges =  0.01664
 SCF Done:  E(UBHandHLYP) =  -3057.96339291     A.U. after   13 cycles
            NFock= 13  Conv=0.25D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053145763118D+03 PE=-1.248244043197D+04 EE= 3.747849199310D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Jun 28 12:58:49 2021, MaxMem=  4294967296 cpu:      8246.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10856060D+03


 **** Warning!!: The largest beta MO coefficient is  0.10785827D+03

 Leave Link  801 at Mon Jun 28 12:58:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Mon Jun 28 12:58:52 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun 28 12:58:53 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun 28 13:20:15 2021, MaxMem=  4294967296 cpu:     20351.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 1.64D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.34D+01 6.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.25D-01 8.22D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.98D-03 3.83D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.91D-05 4.10D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 3.32D-07 5.02D-05.
    121 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-09 3.76D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.10D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.22D-13 2.53D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.76D-15 4.80D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 5.09D-16 1.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   997 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun 28 15:56:57 2021, MaxMem=  4294967296 cpu:    149726.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Mon Jun 28 15:57:33 2021, MaxMem=  4294967296 cpu:       400.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun 28 15:57:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun 28 16:11:22 2021, MaxMem=  4294967296 cpu:     13254.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-9.61476459D-01-5.70032693D+00 1.19361631D+00
 Polarizability= 2.62138536D+02 3.39367052D+00 2.32217456D+02
                -1.90353271D+00 5.38025079D+00 2.19517287D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000002    0.000001745    0.000001855
      2        6          -0.000000168   -0.000000023    0.000001161
      3        6          -0.000000077    0.000001127    0.000002413
      4        1          -0.000000359    0.000001544    0.000004059
      5        1          -0.000000215    0.000000703    0.000002533
      6        1           0.000000104    0.000002839    0.000001907
      7        6          -0.000000157   -0.000000319   -0.000001233
      8        1           0.000000637   -0.000001839   -0.000001518
      9        1           0.000000403    0.000001156   -0.000001865
     10        1          -0.000000074   -0.000001272   -0.000000951
     11        6           0.000001120    0.000001469   -0.000000650
     12        8           0.000000167    0.000002818   -0.000001648
     13        7           0.000000188   -0.000000777    0.000001594
     14        1          -0.000000909   -0.000002515    0.000001668
     15        1          -0.000000678   -0.000001660    0.000000275
     16       29          -0.000000014    0.000000954    0.000000563
     17        1          -0.000000149    0.000000368    0.000002351
     18        1           0.000000497    0.000001568   -0.000001139
     19        1           0.000000081   -0.000000662   -0.000000778
     20        6           0.000000195    0.000000300    0.000000121
     21        6          -0.000000539   -0.000001446    0.000001164
     22        1          -0.000000917   -0.000003787    0.000001898
     23        6          -0.000000658   -0.000002587    0.000002630
     24        1          -0.000001326   -0.000003023    0.000003341
     25        8           0.000000323   -0.000000407   -0.000004376
     26        6          -0.000000355   -0.000001601   -0.000000168
     27        1          -0.000000102    0.000000910    0.000001378
     28        7          -0.000000920   -0.000001583    0.000000100
     29        6           0.000000419   -0.000000166   -0.000001696
     30        8           0.000000378    0.000001273   -0.000002664
     31        1           0.000000823    0.000000606   -0.000004962
     32        1          -0.000000842   -0.000001840    0.000003953
     33        8          -0.000001151    0.000001695    0.000001567
     34        8           0.000001478    0.000001013   -0.000007050
     35       17           0.000000669   -0.000002397   -0.000003775
     36        1           0.000001270    0.000002152   -0.000007283
     37        1          -0.000000309    0.000000445    0.000004438
     38        1           0.000000058    0.000004051    0.000002887
     39        1           0.000000819    0.000000066   -0.000005898
     40        1          -0.000000495   -0.000001656    0.000002160
     41        1          -0.000000692    0.000001603    0.000002774
     42        8           0.000000481    0.000003997    0.000000244
     43        1           0.000000968    0.000005071   -0.000000545
     44        1          -0.000000368   -0.000002988   -0.000001920
     45        1          -0.000000095   -0.000004003   -0.000000819
     46        1           0.000000495   -0.000002921    0.000001907
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007283 RMS     0.000002047
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun 28 16:11:22 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002857 RMS     0.000000445
 Search for a local minimum.
 Step number   2 out of a maximum of  276
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44474D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.77D-07 DEPred=-1.62D-08 R=-1.71D+01
 Trust test=-1.71D+01 RLast= 6.53D-03 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---    0.00041   0.00047   0.00053   0.00082   0.00105
     Eigenvalues ---    0.00165   0.00183   0.00196   0.00235   0.00281
     Eigenvalues ---    0.00316   0.00344   0.00419   0.00452   0.00498
     Eigenvalues ---    0.00543   0.00603   0.00764   0.00915   0.01095
     Eigenvalues ---    0.01383   0.01731   0.01756   0.01967   0.02008
     Eigenvalues ---    0.02278   0.02574   0.02635   0.02846   0.03077
     Eigenvalues ---    0.03409   0.03583   0.03630   0.03735   0.03807
     Eigenvalues ---    0.03964   0.04149   0.04345   0.04395   0.04529
     Eigenvalues ---    0.04606   0.04677   0.04719   0.04752   0.04774
     Eigenvalues ---    0.04827   0.04836   0.04862   0.04913   0.04936
     Eigenvalues ---    0.05021   0.05062   0.05231   0.05282   0.05412
     Eigenvalues ---    0.05761   0.05990   0.06439   0.07286   0.07571
     Eigenvalues ---    0.08082   0.08569   0.09275   0.10418   0.10876
     Eigenvalues ---    0.11973   0.12638   0.12730   0.12969   0.12994
     Eigenvalues ---    0.13234   0.13629   0.14283   0.14363   0.15050
     Eigenvalues ---    0.15171   0.15618   0.15856   0.16047   0.16061
     Eigenvalues ---    0.17390   0.18716   0.18888   0.19476   0.19735
     Eigenvalues ---    0.20443   0.21233   0.22654   0.24374   0.24667
     Eigenvalues ---    0.27449   0.28035   0.30174   0.30443   0.30719
     Eigenvalues ---    0.31333   0.31422   0.31657   0.33052   0.34274
     Eigenvalues ---    0.34952   0.35007   0.35048   0.35118   0.35182
     Eigenvalues ---    0.35230   0.35293   0.35301   0.35523   0.35556
     Eigenvalues ---    0.36022   0.36094   0.36181   0.36195   0.36296
     Eigenvalues ---    0.37110   0.42000   0.46690   0.47203   0.47775
     Eigenvalues ---    0.47910   0.48000   0.50994   0.52873   0.54562
     Eigenvalues ---    0.54994   0.57350   0.57632   0.57670   0.79401
     Eigenvalues ---    0.81608   2.75997
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-1.29541003D-10.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -2.77D-07 SmlDif=  1.00D-05
 RMS Error=  0.2688054409D-05 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11065   -0.11065
 Iteration  1 RMS(Cart)=  0.00014012 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 6.13D-04 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91605   0.00000   0.00001  -0.00001   0.00000   2.91605
    R2        2.85521   0.00000   0.00000   0.00000  -0.00001   2.85520
    R3        2.78737   0.00000   0.00000   0.00000   0.00000   2.78737
    R4        2.05223   0.00000   0.00000   0.00000   0.00000   2.05223
    R5        2.88118   0.00000   0.00000   0.00000   0.00000   2.88118
    R6        2.88324   0.00000   0.00000   0.00000   0.00000   2.88324
    R7        2.05581   0.00000   0.00000   0.00000   0.00000   2.05581
    R8        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
    R9        2.05092   0.00000   0.00000   0.00000   0.00000   2.05092
   R10        2.04724   0.00000   0.00000   0.00000   0.00000   2.04724
   R11        2.05348   0.00000   0.00000   0.00000   0.00000   2.05348
   R12        2.05319   0.00000   0.00000   0.00000   0.00000   2.05319
   R13        2.04968   0.00000   0.00000   0.00000   0.00000   2.04968
   R14        2.29532   0.00000   0.00000   0.00000   0.00000   2.29532
   R15        2.45447   0.00000   0.00000   0.00000   0.00000   2.45448
   R16        3.84706   0.00000  -0.00002   0.00002   0.00000   3.84706
   R17        1.90431   0.00000   0.00000   0.00000   0.00000   1.90432
   R18        1.90924   0.00000   0.00000   0.00000   0.00000   1.90924
   R19        3.84253   0.00000   0.00001  -0.00001  -0.00001   3.84252
   R20        3.90643   0.00000   0.00000   0.00001   0.00001   3.90643
   R21        3.77828   0.00000   0.00000  -0.00001  -0.00001   3.77828
   R22        4.57294   0.00000   0.00003   0.00017   0.00020   4.57314
   R23        2.05629   0.00000   0.00000   0.00000   0.00000   2.05629
   R24        2.05035   0.00000   0.00000   0.00000   0.00000   2.05035
   R25        2.05353   0.00000   0.00000   0.00000   0.00000   2.05353
   R26        2.88171   0.00000   0.00000   0.00000   0.00000   2.88171
   R27        2.04940   0.00000   0.00000   0.00000   0.00000   2.04940
   R28        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
   R29        2.91257   0.00000   0.00000   0.00000   0.00000   2.91257
   R30        2.05349   0.00000   0.00000   0.00000   0.00000   2.05349
   R31        2.05138   0.00000   0.00000   0.00000   0.00000   2.05138
   R32        2.04988   0.00000   0.00000   0.00000   0.00000   2.04988
   R33        2.43136   0.00000   0.00000   0.00000   0.00000   2.43136
   R34        1.86746   0.00000   0.00000   0.00000   0.00000   1.86747
   R35        2.79539   0.00000   0.00000   0.00000   0.00000   2.79539
   R36        2.85423   0.00000   0.00000   0.00000   0.00000   2.85423
   R37        2.04795   0.00000   0.00000   0.00000   0.00000   2.04795
   R38        1.90628   0.00000   0.00000   0.00000   0.00000   1.90628
   R39        1.90383   0.00000   0.00000   0.00000   0.00000   1.90383
   R40        2.31123   0.00000   0.00000   0.00000   0.00000   2.31123
   R41        3.20999   0.00000  -0.00001  -0.00002  -0.00003   3.20996
   R42        1.80227   0.00000   0.00000   0.00000   0.00000   1.80227
   R43        1.80255   0.00000   0.00000   0.00000   0.00000   1.80255
   R44        1.80141   0.00000   0.00000   0.00000   0.00000   1.80141
   R45        1.82292   0.00000   0.00000   0.00000   0.00000   1.82292
   R46        4.50261   0.00000  -0.00004   0.00001  -0.00003   4.50258
   R47        1.81665   0.00000   0.00000   0.00000   0.00000   1.81665
    A1        2.01574   0.00000  -0.00003   0.00002  -0.00001   2.01573
    A2        1.96594   0.00000   0.00000   0.00001   0.00000   1.96594
    A3        1.89830   0.00000   0.00000   0.00000   0.00000   1.89830
    A4        1.87108   0.00000   0.00001  -0.00001   0.00000   1.87108
    A5        1.82866   0.00000   0.00002  -0.00001   0.00001   1.82867
    A6        1.87462   0.00000   0.00001   0.00000   0.00000   1.87462
    A7        1.97179   0.00000   0.00000   0.00000   0.00000   1.97179
    A8        1.96610   0.00000   0.00000   0.00000   0.00000   1.96610
    A9        1.81129   0.00000   0.00000   0.00000   0.00000   1.81129
   A10        1.94896   0.00000   0.00000   0.00001   0.00000   1.94897
   A11        1.86822   0.00000   0.00000   0.00000   0.00000   1.86822
   A12        1.88748   0.00000   0.00000   0.00000   0.00000   1.88748
   A13        1.94206   0.00000   0.00000   0.00000   0.00000   1.94206
   A14        1.90736   0.00000   0.00000   0.00000   0.00000   1.90736
   A15        1.95331   0.00000   0.00000   0.00000   0.00000   1.95331
   A16        1.88243   0.00000   0.00000   0.00000   0.00000   1.88243
   A17        1.89140   0.00000   0.00000   0.00000   0.00000   1.89140
   A18        1.88509   0.00000   0.00000   0.00000   0.00000   1.88509
   A19        1.96858   0.00000   0.00000  -0.00001  -0.00001   1.96857
   A20        1.94166   0.00000   0.00000   0.00000   0.00000   1.94166
   A21        1.91554   0.00000   0.00000   0.00000   0.00000   1.91555
   A22        1.88478   0.00000   0.00000   0.00000   0.00000   1.88477
   A23        1.87183   0.00000   0.00001   0.00000   0.00001   1.87184
   A24        1.87791   0.00000   0.00000   0.00000   0.00000   1.87791
   A25        2.13847   0.00000   0.00001   0.00000   0.00000   2.13848
   A26        2.01206   0.00000  -0.00001   0.00001   0.00000   2.01206
   A27        2.13221   0.00000   0.00000   0.00000   0.00000   2.13221
   A28        1.99174   0.00000   0.00000  -0.00001  -0.00001   1.99172
   A29        1.91039   0.00000   0.00000   0.00000   0.00000   1.91039
   A30        1.92551   0.00000   0.00000   0.00000   0.00000   1.92550
   A31        1.95399   0.00000   0.00001  -0.00001  -0.00001   1.95398
   A32        1.85684   0.00000   0.00000   0.00000   0.00000   1.85684
   A33        1.99311   0.00000   0.00000   0.00002   0.00002   1.99313
   A34        1.81914   0.00000  -0.00001   0.00000  -0.00002   1.81913
   A35        1.40725   0.00000   0.00001  -0.00001   0.00000   1.40725
   A36        1.65133   0.00000  -0.00001   0.00001   0.00000   1.65133
   A37        1.40650   0.00000  -0.00002  -0.00007  -0.00009   1.40642
   A38        1.80122   0.00000   0.00001   0.00001   0.00001   1.80123
   A39        1.51595   0.00000   0.00000  -0.00009  -0.00009   1.51586
   A40        1.42761   0.00000   0.00000   0.00000   0.00000   1.42760
   A41        1.62821   0.00000   0.00000   0.00000   0.00000   1.62821
   A42        1.65454   0.00000   0.00004   0.00006   0.00010   1.65464
   A43        1.88818   0.00000   0.00000   0.00000   0.00000   1.88818
   A44        1.96349   0.00000   0.00000   0.00000   0.00000   1.96349
   A45        1.87606   0.00000   0.00000   0.00000   0.00000   1.87607
   A46        1.94033   0.00000   0.00000   0.00000  -0.00001   1.94032
   A47        1.88318   0.00000   0.00000   0.00000   0.00000   1.88318
   A48        1.90981   0.00000   0.00000   0.00000   0.00000   1.90981
   A49        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A50        1.90247   0.00000   0.00000   0.00000   0.00000   1.90247
   A51        1.86490   0.00000   0.00000   0.00001   0.00001   1.86491
   A52        1.92302   0.00000   0.00000   0.00000   0.00000   1.92302
   A53        1.95292   0.00000   0.00000  -0.00002  -0.00001   1.95291
   A54        1.92650   0.00000   0.00000   0.00001   0.00001   1.92651
   A55        1.93096   0.00000   0.00000   0.00000   0.00000   1.93096
   A56        1.97797   0.00000   0.00000   0.00000   0.00000   1.97798
   A57        1.91308   0.00000   0.00000   0.00000   0.00000   1.91308
   A58        1.88346   0.00000   0.00000   0.00000   0.00000   1.88346
   A59        1.88597   0.00000   0.00000   0.00000   0.00000   1.88597
   A60        1.86924   0.00000   0.00000   0.00000   0.00000   1.86924
   A61        1.90792   0.00000   0.00000   0.00000   0.00001   1.90792
   A62        1.94708   0.00000   0.00000   0.00001   0.00001   1.94709
   A63        1.94280   0.00000   0.00000  -0.00001  -0.00001   1.94279
   A64        1.90832   0.00000   0.00000   0.00000   0.00000   1.90832
   A65        1.84352   0.00000   0.00000   0.00000   0.00000   1.84352
   A66        1.92981   0.00000   0.00000  -0.00001  -0.00001   1.92981
   A67        1.89098   0.00000   0.00000   0.00001   0.00000   1.89098
   A68        1.92655   0.00000   0.00000   0.00000   0.00001   1.92656
   A69        1.85105   0.00000   0.00001   0.00001   0.00002   1.85107
   A70        1.97966   0.00000  -0.00001   0.00000  -0.00001   1.97965
   A71        1.91714   0.00000   0.00000   0.00000   0.00000   1.91713
   A72        1.92771   0.00000   0.00000  -0.00001  -0.00001   1.92770
   A73        1.85840   0.00000   0.00000   0.00000   0.00000   1.85839
   A74        2.04007   0.00000   0.00000   0.00000   0.00000   2.04008
   A75        2.14007   0.00000   0.00000   0.00000   0.00000   2.14007
   A76        2.10261   0.00000   0.00000   0.00000   0.00000   2.10260
   A77        1.95923   0.00000  -0.00001   0.00000  -0.00001   1.95923
   A78        2.65809   0.00000   0.00000   0.00003   0.00003   2.65812
   A79        2.23738   0.00000   0.00001   0.00001   0.00003   2.23740
   A80        2.10959   0.00000  -0.00004  -0.00013  -0.00017   2.10942
   A81        1.85148   0.00000   0.00000  -0.00001  -0.00001   1.85146
   A82        2.10426   0.00000   0.00000   0.00000   0.00001   2.10426
   A83        1.81687   0.00000  -0.00001   0.00000  -0.00001   1.81686
   A84        1.85670   0.00000   0.00000   0.00000   0.00000   1.85670
   A85        2.84878   0.00000  -0.00001  -0.00003  -0.00004   2.84874
   A86        1.92800   0.00000   0.00000   0.00000   0.00000   1.92800
   A87        3.20847   0.00000   0.00002   0.00000   0.00001   3.20848
   A88        3.05859   0.00000   0.00000   0.00000  -0.00001   3.05858
   A89        3.25304   0.00000   0.00003   0.00007   0.00010   3.25314
   A90        3.18437   0.00000   0.00003  -0.00002   0.00001   3.18439
    D1       -1.35250   0.00000  -0.00003   0.00001  -0.00003  -1.35253
    D2        0.87619   0.00000  -0.00004   0.00002  -0.00002   0.87616
    D3        2.91349   0.00000  -0.00004   0.00001  -0.00002   2.91347
    D4        2.77279   0.00000  -0.00002   0.00000  -0.00002   2.77277
    D5       -1.28170   0.00000  -0.00002   0.00000  -0.00002  -1.28172
    D6        0.75560   0.00000  -0.00002   0.00000  -0.00002   0.75558
    D7        0.69672   0.00000  -0.00003   0.00000  -0.00002   0.69670
    D8        2.92541   0.00000  -0.00003   0.00001  -0.00002   2.92539
    D9       -1.32047   0.00000  -0.00003   0.00001  -0.00002  -1.32049
   D10       -2.32882   0.00000   0.00016  -0.00007   0.00010  -2.32872
   D11        0.84407   0.00000   0.00014  -0.00006   0.00008   0.84415
   D12       -0.12188   0.00000   0.00014  -0.00005   0.00009  -0.12179
   D13        3.05101   0.00000   0.00012  -0.00005   0.00008   3.05108
   D14        1.86651   0.00000   0.00016  -0.00006   0.00010   1.86661
   D15       -1.24379   0.00000   0.00014  -0.00006   0.00008  -1.24371
   D16       -1.51421   0.00000  -0.00015   0.00015   0.00000  -1.51420
   D17        0.52331   0.00000  -0.00015   0.00015   0.00001   0.52331
   D18        2.54072   0.00000  -0.00015   0.00014  -0.00002   2.54071
   D19        2.53282   0.00000  -0.00011   0.00013   0.00002   2.53283
   D20       -1.71285   0.00000  -0.00011   0.00013   0.00002  -1.71283
   D21        0.30457   0.00000  -0.00012   0.00012   0.00000   0.30456
   D22        0.57562   0.00000  -0.00014   0.00015   0.00001   0.57562
   D23        2.61313   0.00000  -0.00014   0.00015   0.00001   2.61314
   D24       -1.65264   0.00000  -0.00015   0.00013  -0.00001  -1.65265
   D25       -0.90914   0.00000  -0.00003   0.00000  -0.00003  -0.90916
   D26       -2.98606   0.00000  -0.00003   0.00000  -0.00003  -2.98609
   D27        1.20987   0.00000  -0.00003   0.00000  -0.00003   1.20984
   D28        3.13641   0.00000  -0.00002  -0.00001  -0.00002   3.13638
   D29        1.05948   0.00000  -0.00002  -0.00001  -0.00003   1.05946
   D30       -1.02777   0.00000  -0.00002  -0.00001  -0.00003  -1.02780
   D31        1.07376   0.00000  -0.00002  -0.00001  -0.00003   1.07374
   D32       -1.00316   0.00000  -0.00002  -0.00001  -0.00003  -1.00319
   D33       -3.09041   0.00000  -0.00002  -0.00001  -0.00003  -3.09044
   D34        0.91184   0.00000  -0.00006   0.00001  -0.00005   0.91179
   D35       -1.20912   0.00000  -0.00005   0.00001  -0.00004  -1.20916
   D36        2.99773   0.00000  -0.00004   0.00000  -0.00004   2.99769
   D37       -3.13067   0.00000  -0.00006   0.00001  -0.00005  -3.13072
   D38        1.03155   0.00000  -0.00005   0.00001  -0.00004   1.03151
   D39       -1.04478   0.00000  -0.00005   0.00000  -0.00005  -1.04483
   D40       -1.07958   0.00000  -0.00006   0.00001  -0.00005  -1.07963
   D41        3.08264   0.00000  -0.00005   0.00001  -0.00004   3.08260
   D42        1.00631   0.00000  -0.00005   0.00000  -0.00004   1.00626
   D43       -0.12793   0.00000  -0.00009  -0.00004  -0.00013  -0.12806
   D44        2.98024   0.00000  -0.00007  -0.00004  -0.00011   2.98012
   D45        3.10295   0.00000   0.00002  -0.00002   0.00000   3.10295
   D46       -0.00747   0.00000   0.00000  -0.00001  -0.00001  -0.00749
   D47        0.23919   0.00000   0.00001   0.00008   0.00009   0.23928
   D48       -2.94519   0.00000  -0.00003   0.00010   0.00008  -2.94511
   D49       -1.30265   0.00000   0.00001   0.00016   0.00017  -1.30248
   D50       -2.81916   0.00000  -0.00006   0.00009   0.00003  -2.81913
   D51        1.37179   0.00000  -0.00007   0.00006  -0.00001   1.37178
   D52       -0.68834   0.00000  -0.00008   0.00006  -0.00001  -0.68835
   D53       -0.29880   0.00000   0.00007  -0.00011  -0.00004  -0.29884
   D54        2.73134   0.00000   0.00004  -0.00018  -0.00014   2.73121
   D55        1.11438   0.00000   0.00005  -0.00016  -0.00011   1.11427
   D56       -2.48206   0.00000   0.00006  -0.00011  -0.00005  -2.48212
   D57        0.54808   0.00000   0.00003  -0.00018  -0.00015   0.54793
   D58       -1.06888   0.00000   0.00004  -0.00016  -0.00012  -1.06900
   D59        1.78242   0.00000   0.00007  -0.00012  -0.00006   1.78237
   D60       -1.47062   0.00000   0.00004  -0.00019  -0.00015  -1.47077
   D61       -3.08758   0.00000   0.00005  -0.00017  -0.00013  -3.08770
   D62        2.99467   0.00000   0.00008  -0.00014  -0.00006   2.99462
   D63        0.80315   0.00000   0.00007  -0.00014  -0.00007   0.80308
   D64       -1.23063   0.00000   0.00008  -0.00015  -0.00007  -1.23070
   D65       -3.08314   0.00000  -0.00007  -0.00001  -0.00008  -3.08322
   D66        1.12428   0.00000  -0.00008  -0.00001  -0.00009   1.12418
   D67       -0.90925   0.00000  -0.00008  -0.00002  -0.00010  -0.90935
   D68        0.09196   0.00000  -0.00004  -0.00003  -0.00008   0.09188
   D69       -1.98381   0.00000  -0.00005  -0.00004  -0.00009  -1.98390
   D70        2.26585   0.00000  -0.00005  -0.00004  -0.00009   2.26576
   D71       -1.55527   0.00000  -0.00008  -0.00010  -0.00018  -1.55545
   D72        2.65215   0.00000  -0.00009  -0.00010  -0.00019   2.65196
   D73        0.61862   0.00000  -0.00009  -0.00011  -0.00019   0.61843
   D74       -3.00846   0.00000   0.00001  -0.00003  -0.00002  -3.00847
   D75        0.24560   0.00000   0.00004   0.00004   0.00008   0.24568
   D76        1.86249   0.00000   0.00003   0.00003   0.00006   1.86255
   D77        2.58399   0.00000   0.00011   0.00033   0.00043   2.58443
   D78       -1.05061   0.00000   0.00001  -0.00003  -0.00002  -1.05063
   D79        1.17002   0.00000   0.00010   0.00032   0.00042   1.17044
   D80       -2.46458   0.00000   0.00000  -0.00004  -0.00003  -2.46461
   D81       -0.62869   0.00000   0.00009   0.00032   0.00041  -0.62828
   D82        2.01989   0.00000   0.00000  -0.00004  -0.00004   2.01985
   D83       -2.06043   0.00000   0.00009   0.00032   0.00041  -2.06002
   D84        0.58816   0.00000  -0.00001  -0.00004  -0.00004   0.58812
   D85       -0.95076   0.00000   0.00000  -0.00001  -0.00002  -0.95078
   D86       -3.03140   0.00000   0.00000  -0.00001  -0.00001  -3.03141
   D87        1.10152   0.00000   0.00000  -0.00001  -0.00001   1.10151
   D88       -3.07156   0.00000   0.00000  -0.00001  -0.00001  -3.07157
   D89        1.13099   0.00000   0.00000  -0.00001  -0.00001   1.13099
   D90       -1.01928   0.00000   0.00000   0.00000  -0.00001  -1.01928
   D91        1.13328   0.00000   0.00000  -0.00001  -0.00001   1.13327
   D92       -0.94736   0.00000   0.00000   0.00000  -0.00001  -0.94737
   D93       -3.09763   0.00000   0.00000   0.00000   0.00000  -3.09763
   D94       -3.12264   0.00000   0.00000  -0.00002  -0.00002  -3.12266
   D95        1.04247   0.00000   0.00000  -0.00003  -0.00002   1.04245
   D96       -1.04455   0.00000   0.00000  -0.00002  -0.00002  -1.04457
   D97       -1.04826   0.00000   0.00000  -0.00002  -0.00002  -1.04828
   D98        3.11685   0.00000   0.00000  -0.00003  -0.00002   3.11683
   D99        1.02983   0.00000   0.00000  -0.00002  -0.00002   1.02981
   D100       1.11736   0.00000   0.00000  -0.00004  -0.00003   1.11733
   D101      -1.00071   0.00000   0.00000  -0.00004  -0.00004  -1.00075
   D102      -3.08773   0.00000   0.00000  -0.00004  -0.00004  -3.08777
   D103      -0.86772   0.00000  -0.00001  -0.00011  -0.00012  -0.86784
   D104       1.18676   0.00000   0.00000  -0.00011  -0.00012   1.18664
   D105      -3.00782   0.00000  -0.00001  -0.00011  -0.00012  -3.00793
   D106      -2.93630   0.00000  -0.00001  -0.00011  -0.00012  -2.93642
   D107      -0.88182   0.00000  -0.00001  -0.00011  -0.00012  -0.88194
   D108       1.20680   0.00000  -0.00001  -0.00011  -0.00012   1.20668
   D109       1.19859   0.00000  -0.00001  -0.00010  -0.00011   1.19848
   D110      -3.03012   0.00000   0.00000  -0.00010  -0.00011  -3.03023
   D111      -0.94150   0.00000  -0.00001  -0.00010  -0.00011  -0.94161
   D112       2.80573   0.00000   0.00000   0.00002   0.00001   2.80575
   D113      -0.30446   0.00000   0.00000   0.00002   0.00002  -0.30445
   D114      -1.19946   0.00000  -0.00003  -0.00001  -0.00004  -1.19950
   D115       1.77452   0.00000   0.00004   0.00002   0.00006   1.77458
   D116      -2.47358   0.00000   0.00005   0.00004   0.00009  -2.47348
   D117      -0.42882   0.00000   0.00005   0.00003   0.00008  -0.42875
   D118      -0.33884   0.00000   0.00004   0.00003   0.00007  -0.33878
   D119       1.69625   0.00000   0.00005   0.00004   0.00009   1.69634
   D120      -2.54218   0.00000   0.00005   0.00003   0.00008  -2.54210
   D121      -2.38093   0.00000   0.00004   0.00002   0.00006  -2.38087
   D122      -0.34584   0.00000   0.00005   0.00004   0.00009  -0.34575
   D123       1.69891   0.00000   0.00005   0.00003   0.00008   1.69899
   D124       1.67551   0.00000  -0.00002   0.00000  -0.00002   1.67549
   D125      -1.49677   0.00000  -0.00001   0.00000  -0.00002  -1.49678
   D126      -2.49154   0.00000  -0.00002   0.00001  -0.00001  -2.49155
   D127       0.61937   0.00000  -0.00001   0.00001  -0.00001   0.61936
   D128      -0.42337   0.00000  -0.00002   0.00000  -0.00001  -0.42339
   D129       2.68754   0.00000  -0.00001   0.00000  -0.00001   2.68753
   D130       2.54404   0.00000  -0.00002  -0.00004  -0.00006   2.54398
   D131      -0.56506   0.00000  -0.00002  -0.00004  -0.00006  -0.56512
   D132       2.59291   0.00000   0.00000   0.00002   0.00003   2.59294
   D133       0.51456   0.00000   0.00001   0.00002   0.00003   0.51459
   D134      -0.21409   0.00000   0.00002  -0.00009  -0.00007  -0.21416
   D135      -2.45404   0.00000   0.00002  -0.00009  -0.00007  -2.45411
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000613     0.001800     YES
 RMS     Displacement     0.000140     0.001200     YES
 Predicted change in Energy=-9.698662D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5431         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5109         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.475          -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.086          -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5247         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0861         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0853         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0834         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0867         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0865         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2146         -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.2989         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0358         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0077         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0103         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0334         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0672         -DE/DX =    0.0                 !
 ! R21   R(16,30)                1.9994         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4199         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0881         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.085          -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0867         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5249         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0845         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5257         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5413         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0867         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0855         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0847         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2866         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9882         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4793         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5104         -DE/DX =    0.0                 !
 ! R37   R(26,44)                1.0837         -DE/DX =    0.0                 !
 ! R38   R(28,45)                1.0088         -DE/DX =    0.0                 !
 ! R39   R(28,46)                1.0075         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2231         -DE/DX =    0.0                 !
 ! R41   R(31,34)                1.6987         -DE/DX =    0.0                 !
 ! R42   R(33,37)                0.9537         -DE/DX =    0.0                 !
 ! R43   R(33,38)                0.9539         -DE/DX =    0.0                 !
 ! R44   R(34,36)                0.9533         -DE/DX =    0.0                 !
 ! R45   R(34,39)                0.9646         -DE/DX =    0.0                 !
 ! R46   R(35,39)                2.3827         -DE/DX =    0.0                 !
 ! R47   R(42,43)                0.9613         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.4936         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.6402         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.7646         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.2053         -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            104.7745         -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            107.4079         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9755         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.6494         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             103.7792         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6672         -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             107.0413         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             108.1446         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2718         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.2835         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.9163         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8551         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3695         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.008          -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7914         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.2489         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7526         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9897         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.2482         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.5966         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.5255         -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            115.2824         -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           122.1668         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           114.1181         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.4572         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.3234         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            111.9552         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.3889         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           114.1971         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           104.2293         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.6296         -DE/DX =    0.0                 !
 ! A36   A(12,16,30)            94.6144         -DE/DX =    0.0                 !
 ! A37   A(12,16,33)            80.5866         -DE/DX =    0.0                 !
 ! A38   A(13,16,28)           103.202          -DE/DX =    0.0                 !
 ! A39   A(13,16,33)            86.8578         -DE/DX =    0.0                 !
 ! A40   A(28,16,30)            81.7958         -DE/DX =    0.0                 !
 ! A41   A(28,16,33)            93.2894         -DE/DX =    0.0                 !
 ! A42   A(30,16,33)            94.798          -DE/DX =    0.0                 !
 ! A43   A(18,20,19)           108.185          -DE/DX =    0.0                 !
 ! A44   A(18,20,21)           112.4997         -DE/DX =    0.0                 !
 ! A45   A(18,20,27)           107.4906         -DE/DX =    0.0                 !
 ! A46   A(19,20,21)           111.1726         -DE/DX =    0.0                 !
 ! A47   A(19,20,27)           107.8981         -DE/DX =    0.0                 !
 ! A48   A(21,20,27)           109.424          -DE/DX =    0.0                 !
 ! A49   A(17,21,20)           108.4163         -DE/DX =    0.0                 !
 ! A50   A(17,21,23)           109.0036         -DE/DX =    0.0                 !
 ! A51   A(17,21,26)           106.851          -DE/DX =    0.0                 !
 ! A52   A(20,21,23)           110.181          -DE/DX =    0.0                 !
 ! A53   A(20,21,26)           111.8941         -DE/DX =    0.0                 !
 ! A54   A(23,21,26)           110.3805         -DE/DX =    0.0                 !
 ! A55   A(21,23,22)           110.636          -DE/DX =    0.0                 !
 ! A56   A(21,23,24)           113.3294         -DE/DX =    0.0                 !
 ! A57   A(21,23,32)           109.6114         -DE/DX =    0.0                 !
 ! A58   A(22,23,24)           107.9143         -DE/DX =    0.0                 !
 ! A59   A(22,23,32)           108.0581         -DE/DX =    0.0                 !
 ! A60   A(24,23,32)           107.0997         -DE/DX =    0.0                 !
 ! A61   A(29,25,31)           109.3156         -DE/DX =    0.0                 !
 ! A62   A(21,26,28)           111.5593         -DE/DX =    0.0                 !
 ! A63   A(21,26,29)           111.3142         -DE/DX =    0.0                 !
 ! A64   A(21,26,44)           109.3389         -DE/DX =    0.0                 !
 ! A65   A(28,26,29)           105.626          -DE/DX =    0.0                 !
 ! A66   A(28,26,44)           110.5701         -DE/DX =    0.0                 !
 ! A67   A(29,26,44)           108.3452         -DE/DX =    0.0                 !
 ! A68   A(16,28,26)           110.3832         -DE/DX =    0.0                 !
 ! A69   A(16,28,45)           106.0574         -DE/DX =    0.0                 !
 ! A70   A(16,28,46)           113.4261         -DE/DX =    0.0                 !
 ! A71   A(26,28,45)           109.8438         -DE/DX =    0.0                 !
 ! A72   A(26,28,46)           110.4497         -DE/DX =    0.0                 !
 ! A73   A(45,28,46)           106.4782         -DE/DX =    0.0                 !
 ! A74   A(25,29,26)           116.8877         -DE/DX =    0.0                 !
 ! A75   A(25,29,30)           122.6171         -DE/DX =    0.0                 !
 ! A76   A(26,29,30)           120.4706         -DE/DX =    0.0                 !
 ! A77   A(16,30,29)           112.2558         -DE/DX =    0.0                 !
 ! A78   A(25,31,34)           152.2972         -DE/DX =    0.0                 !
 ! A79   A(16,33,37)           128.1922         -DE/DX =    0.0                 !
 ! A80   A(16,33,38)           120.8706         -DE/DX =    0.0                 !
 ! A81   A(37,33,38)           106.0817         -DE/DX =    0.0                 !
 ! A82   A(31,34,36)           120.565          -DE/DX =    0.0                 !
 ! A83   A(31,34,39)           104.0992         -DE/DX =    0.0                 !
 ! A84   A(36,34,39)           106.3811         -DE/DX =    0.0                 !
 ! A85   A(34,39,35)           163.223          -DE/DX =    0.0                 !
 ! A86   A(11,42,43)           110.4662         -DE/DX =    0.0                 !
 ! A87   L(12,16,28,13,-1)     183.8317         -DE/DX =    0.0                 !
 ! A88   L(13,16,30,12,-1)     175.2441         -DE/DX =    0.0                 !
 ! A89   L(12,16,28,13,-2)     186.3855         -DE/DX =    0.0                 !
 ! A90   L(13,16,30,12,-2)     182.4512         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.4926         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.2019         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          166.9308         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           158.8692         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -73.4362         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           43.2927         -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)            39.9193         -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)           167.6138         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          -75.6573         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -133.4315         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)           48.3614         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -6.9831         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         174.8098         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)         106.9433         -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)         -71.2639         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -86.7577         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           29.9832         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          145.5728         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         145.1198         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -98.1392         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          17.4503         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)          32.9804         -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)         149.7213         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         -94.6891         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.0896         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.0887         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.3206         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.703          -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7039         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.8868         -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            61.5222         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -57.4769         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)          -177.0676         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.2448         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.2775         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           171.7573         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.3741         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.1035         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.8616         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -61.8555         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           176.6222         -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           57.6571         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -7.33           -DE/DX =    0.0                 !
 ! D44   D(42,11,12,16)        170.7549         -DE/DX =    0.0                 !
 ! D45   D(1,11,42,43)         177.7861         -DE/DX =    0.0                 !
 ! D46   D(12,11,42,43)         -0.4282         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)         13.7044         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,30)       -168.7468         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,33)        -74.6363         -DE/DX =    0.0                 !
 ! D50   D(11,12,28,26)       -161.5257         -DE/DX =    0.0                 !
 ! D51   D(11,12,28,45)         78.5977         -DE/DX =    0.0                 !
 ! D52   D(11,12,28,46)        -39.4388         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,12)         -17.1201         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,28)         156.4945         -DE/DX =    0.0                 !
 ! D55   D(1,13,16,33)          63.8495         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,12)       -142.2118         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,28)         31.4028         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)        -61.2422         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        102.1254         -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -84.2601         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,33)       -176.9051         -DE/DX =    0.0                 !
 ! D62   D(1,13,30,29)         171.5821         -DE/DX =    0.0                 !
 ! D63   D(14,13,30,29)         46.0172         -DE/DX =    0.0                 !
 ! D64   D(15,13,30,29)        -70.5099         -DE/DX =    0.0                 !
 ! D65   D(13,16,28,26)       -176.6511         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,45)         64.4163         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,46)        -52.0962         -DE/DX =    0.0                 !
 ! D68   D(30,16,28,26)          5.2689         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,45)       -113.6638         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,46)        129.8238         -DE/DX =    0.0                 !
 ! D71   D(33,16,28,26)        -89.1105         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,45)        151.9568         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,46)         35.4443         -DE/DX =    0.0                 !
 ! D74   D(12,16,30,29)       -172.3718         -DE/DX =    0.0                 !
 ! D75   D(28,16,30,29)         14.0719         -DE/DX =    0.0                 !
 ! D76   D(33,16,30,29)        106.7127         -DE/DX =    0.0                 !
 ! D77   D(12,16,33,37)        148.0518         -DE/DX =    0.0                 !
 ! D78   D(12,16,33,38)        -60.1955         -DE/DX =    0.0                 !
 ! D79   D(13,16,33,37)         67.0373         -DE/DX =    0.0                 !
 ! D80   D(13,16,33,38)       -141.21           -DE/DX =    0.0                 !
 ! D81   D(28,16,33,37)        -36.0215         -DE/DX =    0.0                 !
 ! D82   D(28,16,33,38)        115.7312         -DE/DX =    0.0                 !
 ! D83   D(30,16,33,37)       -118.0537         -DE/DX =    0.0                 !
 ! D84   D(30,16,33,38)         33.699          -DE/DX =    0.0                 !
 ! D85   D(18,20,21,17)        -54.4747         -DE/DX =    0.0                 !
 ! D86   D(18,20,21,23)       -173.6863         -DE/DX =    0.0                 !
 ! D87   D(18,20,21,26)         63.1122         -DE/DX =    0.0                 !
 ! D88   D(19,20,21,17)       -175.9872         -DE/DX =    0.0                 !
 ! D89   D(19,20,21,23)         64.8012         -DE/DX =    0.0                 !
 ! D90   D(19,20,21,26)        -58.4003         -DE/DX =    0.0                 !
 ! D91   D(27,20,21,17)         64.9319         -DE/DX =    0.0                 !
 ! D92   D(27,20,21,23)        -54.2797         -DE/DX =    0.0                 !
 ! D93   D(27,20,21,26)       -177.4811         -DE/DX =    0.0                 !
 ! D94   D(17,21,23,22)       -178.9141         -DE/DX =    0.0                 !
 ! D95   D(17,21,23,24)         59.7293         -DE/DX =    0.0                 !
 ! D96   D(17,21,23,32)        -59.8483         -DE/DX =    0.0                 !
 ! D97   D(20,21,23,22)        -60.0608         -DE/DX =    0.0                 !
 ! D98   D(20,21,23,24)        178.5826         -DE/DX =    0.0                 !
 ! D99   D(20,21,23,32)         59.005          -DE/DX =    0.0                 !
 ! D100  D(26,21,23,22)         64.02           -DE/DX =    0.0                 !
 ! D101  D(26,21,23,24)        -57.3366         -DE/DX =    0.0                 !
 ! D102  D(26,21,23,32)       -176.9142         -DE/DX =    0.0                 !
 ! D103  D(17,21,26,28)        -49.7168         -DE/DX =    0.0                 !
 ! D104  D(17,21,26,29)         67.9961         -DE/DX =    0.0                 !
 ! D105  D(17,21,26,44)       -172.3351         -DE/DX =    0.0                 !
 ! D106  D(20,21,26,28)       -168.2374         -DE/DX =    0.0                 !
 ! D107  D(20,21,26,29)        -50.5245         -DE/DX =    0.0                 !
 ! D108  D(20,21,26,44)         69.1443         -DE/DX =    0.0                 !
 ! D109  D(23,21,26,28)         68.6741         -DE/DX =    0.0                 !
 ! D110  D(23,21,26,29)       -173.613          -DE/DX =    0.0                 !
 ! D111  D(23,21,26,44)        -53.9442         -DE/DX =    0.0                 !
 ! D112  D(31,25,29,26)        160.7567         -DE/DX =    0.0                 !
 ! D113  D(31,25,29,30)        -17.4445         -DE/DX =    0.0                 !
 ! D114  D(29,25,31,34)        -68.724          -DE/DX =    0.0                 !
 ! D115  D(21,26,28,16)        101.6723         -DE/DX =    0.0                 !
 ! D116  D(21,26,28,45)       -141.7254         -DE/DX =    0.0                 !
 ! D117  D(21,26,28,46)        -24.5698         -DE/DX =    0.0                 !
 ! D118  D(29,26,28,16)        -19.4144         -DE/DX =    0.0                 !
 ! D119  D(29,26,28,45)         97.188          -DE/DX =    0.0                 !
 ! D120  D(29,26,28,46)       -145.6565         -DE/DX =    0.0                 !
 ! D121  D(44,26,28,16)       -136.4175         -DE/DX =    0.0                 !
 ! D122  D(44,26,28,45)        -19.8152         -DE/DX =    0.0                 !
 ! D123  D(44,26,28,46)         97.3404         -DE/DX =    0.0                 !
 ! D124  D(21,26,29,25)         95.9995         -DE/DX =    0.0                 !
 ! D125  D(21,26,29,30)        -85.7584         -DE/DX =    0.0                 !
 ! D126  D(28,26,29,25)       -142.7548         -DE/DX =    0.0                 !
 ! D127  D(28,26,29,30)         35.4874         -DE/DX =    0.0                 !
 ! D128  D(44,26,29,25)        -24.2575         -DE/DX =    0.0                 !
 ! D129  D(44,26,29,30)        153.9846         -DE/DX =    0.0                 !
 ! D130  D(25,29,30,16)        145.7629         -DE/DX =    0.0                 !
 ! D131  D(26,29,30,16)        -32.3756         -DE/DX =    0.0                 !
 ! D132  D(25,31,34,36)        148.5629         -DE/DX =    0.0                 !
 ! D133  D(25,31,34,39)         29.4822         -DE/DX =    0.0                 !
 ! D134  D(31,34,39,35)        -12.2664         -DE/DX =    0.0                 !
 ! D135  D(36,34,39,35)       -140.6063         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   10       0.001 Angstoms.
 Leave Link  103 at Mon Jun 28 16:11:38 2021, MaxMem=  4294967296 cpu:       232.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.821393   -0.920369   -0.087111
      2          6           0       -4.172493   -0.606063   -0.763067
      3          6           0       -5.362239   -1.207559   -0.023278
      4          1           0       -5.219884   -2.269525    0.154264
      5          1           0       -6.256812   -1.087925   -0.626020
      6          1           0       -5.533225   -0.721959    0.929929
      7          6           0       -4.366343    0.884703   -1.023715
      8          1           0       -3.532915    1.330094   -1.560226
      9          1           0       -4.498963    1.432840   -0.095036
     10          1           0       -5.255492    1.039047   -1.625416
     11          6           0       -2.499682   -0.096173    1.137659
     12          8           0       -1.416229    0.426005    1.307330
     13          7           0       -1.679926   -0.790914   -1.012291
     14          1           0       -1.545594   -1.660547   -1.503403
     15          1           0       -1.876199   -0.093328   -1.716284
     16         29           0       -0.014767   -0.098373   -0.073002
     17          1           0        2.729776   -2.055100    0.662765
     18          1           0        4.405546   -0.552092    1.671234
     19          1           0        5.436268   -0.712899    0.254974
     20          6           0        4.682076   -1.213133    0.856506
     21          6           0        3.484440   -1.625224    0.007222
     22          1           0        4.672143   -2.275289   -1.679151
     23          6           0        3.903481   -2.671469   -1.021101
     24          1           0        3.081913   -3.019929   -1.639167
     25          8           0        3.429620    1.633860    0.373199
     26          6           0        2.832563   -0.416282   -0.692077
     27          1           0        5.135683   -2.096256    1.292930
     28          7           0        1.522475   -0.770239   -1.280795
     29          6           0        2.550603    0.698239    0.287528
     30          8           0        1.512676    0.707567    0.934423
     31          1           0        3.018024    2.432350    0.785001
     32          1           0        4.310456   -3.539018   -0.512763
     33          8           0       -0.066011   -2.135265    1.232499
     34          8           0        1.948022    3.751513    0.766730
     35         17           0       -0.111154    2.230888   -1.344290
     36          1           0        1.549374    4.063549    1.574460
     37          1           0        0.077770   -3.029989    0.935213
     38          1           0        0.152149   -2.127080    2.161048
     39          1           0        1.223489    3.458586    0.201232
     40          1           0       -4.105493   -1.112058   -1.723783
     41          1           0       -2.838163   -1.947035    0.266529
     42          8           0       -3.452191   -0.013984    2.016857
     43          1           0       -3.162803    0.494906    2.779378
     44          1           0        3.503196   -0.038382   -1.454905
     45          1           0        1.406997   -0.301075   -2.166318
     46          1           0        1.478311   -1.758221   -1.472947
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543106   0.000000
     3  C    2.557822   1.524657   0.000000
     4  H    2.762471   2.169246   1.086075   0.000000
     5  H    3.481466   2.143679   1.085298   1.755062   0.000000
     6  H    2.903062   2.175145   1.083350   1.759205   1.754562
     7  C    2.553896   1.525745   2.523934   3.473517   2.761031
     8  H    2.782250   2.189344   3.485444   4.329273   3.760209
     9  H    2.889965   2.170247   2.778867   3.780131   3.118691
    10  H    3.482891   2.150097   2.761427   3.757017   2.554494
    11  C    1.510913   2.582836   3.282862   3.618013   4.267336
    12  O    2.394091   3.598430   4.473259   4.802419   5.427805
    13  N    1.475012   2.511807   3.835514   4.009793   4.602750
    14  H    2.044849   2.925856   4.118585   4.076655   4.826310
    15  H    2.057083   2.538600   4.032401   4.406247   4.622518
    16  Cu   2.924555   4.245071   5.461522   5.644360   6.344145
    17  H    5.715366   7.195418   8.165151   7.968792   9.129905
    18  H    7.446881   8.916921   9.935322   9.894426  10.920181
    19  H    8.267347   9.663132  10.813411  10.769717  11.732217
    20  C    7.568234   9.021914  10.082773   9.982881  11.039603
    21  C    6.345806   7.762774   8.856586   8.729376   9.776589
    22  H    7.779684   9.047271  10.225986  10.060499  11.043595
    23  C    7.011605   8.339894   9.433570   9.207541  10.290541
    24  H    6.454924   7.695499   8.786324   8.526390   9.590145
    25  O    6.768391   8.006277   9.248115   9.492010  10.111059
    26  C    5.708529   7.007986   8.260036   8.306185   9.114396
    27  H    8.161021   9.648313  10.617370  10.419421  11.596898
    28  N    4.507395   5.720810   7.012267   7.054549   7.813256
    29  C    5.623040   6.928562   8.145043   8.319005   9.033023
    30  O    4.741082   6.076861   7.200650   7.402641   8.125498
    31  H    6.789705   7.958141   9.172299   9.506239  10.020275
    32  H    7.609321   8.979160   9.961743   9.637630  10.848403
    33  O    3.287776   4.814971   5.521562   5.267165   6.548056
    34  O    6.730739   7.667429   8.868846   9.381199   9.627005
    35  Cl   4.342386   4.988045   6.414194   6.971263   7.021364
    36  H    6.834022   7.746552   8.837859   9.378041   9.608140
    37  H    3.728376   5.179219   5.816671   5.408634   6.807055
    38  H    3.918204   5.437506   6.002106   5.736393   7.065577
    39  H    5.968203   6.824065   8.074350   8.621515   8.792611
    40  H    2.089103   1.087886   2.116660   2.471570   2.415334
    41  H    1.085996   2.153767   2.646086   2.406075   3.636190
    42  O    2.376157   2.932126   3.038923   3.417814   4.000506
    43  H    3.215015   3.844544   3.948517   4.331845   4.865694
    44  H    6.530634   7.727685   9.056074   9.146560   9.851211
    45  H    4.752463   5.761323   7.157995   7.292150   7.856566
    46  H    4.594560   5.810592   7.014121   6.911950   7.810167
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785623   0.000000
     8  H    3.796450   1.086656   0.000000
     9  H    2.600655   1.086502   1.758007   0.000000
    10  H    3.115776   1.084644   1.748208   1.751991   0.000000
    11  C    3.104374   3.019616   3.221862   2.802596   4.064209
    12  O    4.290676   3.787790   3.677039   3.533214   4.869986
    13  N    4.315655   3.166174   2.869229   3.705861   4.063170
    14  H    4.764792   3.829493   3.591185   4.502769   4.589775
    15  H    4.557571   2.763515   2.189794   3.440425   3.565131
    16  Cu   5.643413   4.561416   4.077956   4.738472   5.582913
    17  H    8.374117   7.863941   7.458052   8.061927   8.864200
    18  H    9.967825   9.288335   8.775199   9.292467  10.331277
    19  H   10.990242  10.013919   9.376301  10.170326  10.996314
    20  C   10.227365   9.476816   8.932787   9.601983  10.487493
    21  C    9.109641   8.306465   7.773936   8.549675   9.281717
    22  H   10.647519   9.597363   8.963030  10.018425  10.466406
    23  C    9.831506   9.002019   8.461864   9.397021   9.900500
    24  H    9.279090   8.432168   7.917379   8.926431   9.272961
    25  O    9.283986   7.955479   7.232379   7.944941   8.931934
    26  C    8.527060   7.323032   6.657539   7.584655   8.270776
    27  H   10.763180  10.224552   9.748075  10.354099  11.239368
    28  N    7.394088   6.122345   5.481465   6.520530   7.023755
    29  C    8.232734   7.042604   6.389259   7.098054   8.044291
    30  O    7.189456   6.199077   5.662933   6.142118   7.243670
    31  H    9.115620   7.758579   7.044847   7.634041   8.729403
    32  H   10.339983   9.752806   9.291066  10.124216  10.663210
    33  O    5.655034   5.718703   5.641583   5.843355   6.721209
    34  O    8.718236   7.162089   6.427961   6.905253   8.060426
    35  Cl   6.579531   4.474553   3.544928   4.631456   5.288075
    36  H    8.572031   7.200784   6.567168   6.803693   8.105124
    37  H    6.067149   6.237977   6.186647   6.474932   7.180360
    38  H    5.984438   6.295262   6.275320   6.276607   7.321493
    39  H    7.978792   6.274679   5.500599   6.077654   7.153182
    40  H    3.038550   2.131946   2.513704   3.046989   2.441194
    41  H    3.033854   3.466815   3.815664   3.783192   4.282478
    42  O    2.452211   3.299756   3.822118   2.765705   4.198442
    43  H    3.243473   4.007988   4.434714   3.305647   4.906898
    44  H    9.370785   7.935217   7.168730   8.249139   8.826356
    45  H    7.611213   6.003588   5.237442   6.494385   6.817424
    46  H    7.483935   6.430151   5.887079   6.914428   7.293289
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214631   0.000000
    13  N    2.403528   2.632692   0.000000
    14  H    3.214460   3.502949   1.007719   0.000000
    15  H    2.921254   3.102180   1.010324   1.615794   0.000000
    16  Cu   2.764147   2.035777   2.033379   2.613401   2.483008
    17  H    5.604477   4.874496   4.883591   4.809028   5.542872
    18  H    6.940802   5.914572   6.655172   6.835427   7.151647
    19  H    8.008670   7.025758   7.228573   7.261978   7.598809
    20  C    7.273534   6.330824   6.644226   6.674820   7.133314
    21  C    6.278982   5.469404   5.329743   5.252093   5.835549
    22  H    8.007374   7.299612   6.557199   6.250524   6.902399
    23  C    7.231382   6.581432   5.891604   5.563002   6.366693
    24  H    6.885733   6.386673   5.294959   4.824953   5.757934
    25  O    6.223667   5.080725   5.822935   6.255198   5.958257
    26  C    5.646525   4.770672   4.539322   4.623279   4.829672
    27  H    7.894507   7.020652   7.312352   7.255948   7.888825
    28  N    4.741417   4.094555   3.213705   3.202382   3.492684
    29  C    5.182586   4.104859   4.669527   5.054714   4.923252
    30  O    4.097112   2.965944   4.028381   4.572087   4.376317
    31  H    6.079711   4.894982   5.974146   6.543333   6.048875
    32  H    7.807372   7.199241   6.609560   6.229233   7.183031
    33  O    3.176421   2.896341   3.074262   3.146376   4.017662
    34  O    5.892738   4.761244   6.079521   6.830026   5.964297
    35  Cl   4.156965   3.462935   3.420901   4.150446   2.942065
    36  H    5.821421   4.700840   6.378516   7.198426   6.312145
    37  H    3.910437   3.783437   3.449018   3.233811   4.412755
    38  H    3.493439   3.115588   3.900246   4.065487   4.825354
    39  H    5.232133   4.169906   5.287788   6.064579   5.089305
    40  H    3.434894   4.334215   2.548083   2.627259   2.451045
    41  H    2.073434   2.955754   2.076899   2.210309   2.879783
    42  O    1.298852   2.200490   3.594479   4.328800   4.052948
    43  H    1.866640   2.285211   4.269544   5.059995   4.712997
    44  H    6.539058   5.660949   5.256137   5.303212   5.386022
    45  H    5.120585   4.534918   3.331789   3.317441   3.320401
    46  H    5.040049   4.569370   3.335019   3.025635   3.752841
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.450022   0.000000
    18  H    4.773613   2.466626   0.000000
    19  H    5.495361   3.048425   1.758988   0.000000
    20  C    4.915995   2.134928   1.085000   1.086684   0.000000
    21  C    3.818659   1.088140   2.183800   2.168721   1.524937
    22  H    5.411636   3.050548   3.776978   2.601113   2.749151
    23  C    4.782507   2.143105   3.463019   2.795318   2.501672
    24  H    4.536274   2.520672   4.336009   3.801729   3.471803
    25  O    3.881176   3.765907   2.723180   3.089966   3.147634
    26  C    2.931144   2.128823   2.842175   2.786426   2.540429
    27  H    5.690732   2.487405   1.749474   1.755387   1.084496
    28  N    2.067192   2.624094   4.132089   4.204717   3.840219
    29  C    2.710294   2.784562   2.630358   3.212388   2.918948
    30  O    1.999382   3.031083   3.240112   4.227759   3.706785
    31  H    4.042097   4.498359   3.408448   4.002677   4.007958
    32  H    5.544275   2.466258   3.701435   3.137487   2.724471
    33  O    2.419894   2.854374   4.763795   5.766607   4.851394
    34  O    4.402195   5.859924   5.037714   5.688649   5.668406
    35  Cl   2.655358   5.519860   6.102371   6.480541   6.299193
    36  H    4.741547   6.297809   5.428740   6.297892   6.178402
    37  H    3.101521   2.838622   5.040967   5.877511   4.950434
    38  H    3.022332   2.982314   4.562005   5.792663   4.801809
    39  H    3.776300   5.734340   5.326531   5.928886   5.849459
    40  H    4.526221   7.301085   9.180277   9.752949   9.159119
    41  H    3.391814   5.583067   7.509353   8.365969   7.578963
    42  O    4.023744   6.649545   7.883720   9.088312   8.303654
    43  H    4.289310   6.760553   7.720368   9.042977   8.255723
    44  H    3.780121   3.024873   3.294067   2.667475   2.848231
    45  H    2.538596   3.581907   4.876587   4.718821   4.549225
    46  H    2.635189   2.493104   4.461986   4.443403   3.998447
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162655   0.000000
    23  C    1.525671   1.086660   0.000000
    24  H    2.194955   1.756394   1.085543   0.000000
    25  O    3.280026   4.586660   4.550217   5.082152   0.000000
    26  C    1.541267   2.795403   2.518132   2.781750   2.386288
    27  H    2.145115   3.013335   2.684014   3.697071   4.203608
    28  N    2.497858   3.513441   3.057989   2.760684   3.486057
    29  C    2.519743   4.148569   3.859756   4.221281   1.286622
    30  O    3.192095   5.070546   4.577981   4.793756   2.201741
    31  H    4.157690   5.565071   5.485891   5.967245   0.988219
    32  H    2.148324   1.757353   1.084749   1.745725   5.321605
    33  O    3.790402   5.563040   4.595986   4.351841   5.211922
    34  O    5.643291   7.051632   6.948011   7.275059   2.614279
    35  Cl   5.442838   6.580098   6.344671   6.152537   3.980363
    36  H    6.209899   7.779366   7.592049   7.927908   3.298748
    37  H    3.799992   5.339732   4.311817   3.956313   5.770810
    38  H    3.999374   5.932912   4.949234   4.880812   5.299329
    39  H    5.567285   6.950279   6.801031   6.986556   2.868137
    40  H    7.801718   8.854490   8.189577   7.436796   8.289471
    41  H    6.336096   7.765186   6.901634   6.311107   7.219369
    42  O    7.399431   9.207539   8.390311   8.068254   7.264731
    43  H    7.507706   9.430739   8.625655   8.418674   7.109638
    44  H    2.157831   2.533866   2.698437   3.016795   2.478663
    45  H    3.285333   3.846561   3.628046   3.236572   3.779434
    46  H    2.496626   3.241982   2.630520   2.047212   4.326901
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473749   0.000000
    28  N    1.479258   4.630081   0.000000
    29  C    1.510392   3.937344   2.381830   0.000000
    30  O    2.377108   4.595229   2.662931   1.223050   0.000000
    31  H    3.214165   5.025012   4.093990   1.863626   2.294183
    32  H    3.459452   2.454199   4.003604   4.657457   5.287288
    33  O    3.880803   5.202191   3.271580   3.970942   3.265394
    34  O    4.503449   6.680904   4.981937   3.148844   3.079489
    35  Cl   4.012276   7.294409   3.417535   3.478044   3.185885
    36  H    5.181954   7.133307   5.614153   3.739513   3.416666
    37  H    4.131395   5.155802   3.479129   4.520408   4.003534
    38  H    4.272210   5.058674   3.945263   4.152720   3.375036
    39  H    4.289723   6.881376   4.490964   3.064016   2.861696
    40  H    7.048769   9.770800   5.655714   7.185134   6.476181
    41  H    5.951409   8.041019   4.774330   6.003059   5.140311
    42  O    6.855531   8.866313   6.016123   6.287398   5.132466
    43  H    6.987537   8.819779   6.327514   6.236479   5.030824
    44  H    1.083727   3.801376   2.118770   2.118046   3.198046
    45  H    2.053995   5.393715   1.008762   2.885796   3.262380
    46  H    2.060232   4.597903   1.007463   3.206755   3.446262
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.245944   0.000000
    33  O    5.529433   4.916292   0.000000
    34  O    1.698655   7.769817   6.239185   0.000000
    35  Cl   3.790280   7.316686   5.070027   3.317968   0.000000
    36  H    2.332593   8.353389   6.414959   0.953264   3.825585
    37  H    6.205224   4.502375   0.953721   7.036690   5.736607
    38  H    5.558340   5.141435   0.953868   6.302947   5.598983
    39  H    2.148093   7.681512   5.832452   0.964647   2.382677
    40  H    8.342741   8.842223   5.109205   8.154878   5.222457
    41  H    7.330945   7.365084   2.941659   7.458635   5.242744
    42  O    7.026073   8.892893   4.072010   6.701052   5.243976
    43  H    6.777452   9.108257   4.347500   6.385670   5.415795
    44  H    3.370027   3.713995   4.935413   4.660208   4.269116
    45  H    4.333278   4.652805   4.133517   5.031794   3.064531
    46  H    5.002992   3.480551   3.137918   5.966067   4.296038
                   36         37         38         39         40
    36  H    0.000000
    37  H    7.272726   0.000000
    38  H    6.373399   1.524286   0.000000
    39  H    1.535558   6.629707   6.015673   0.000000
    40  H    8.345229   5.314923   5.852324   7.279733   0.000000
    41  H    7.555680   3.181602   3.544515   6.761806   2.502929
    42  O    6.468203   4.767270   4.180578   6.100592   3.952842
    43  H    6.032550   5.130998   4.271539   5.888106   4.873341
    44  H    5.460797   5.137697   5.354185   4.490951   7.688773
    45  H    5.750098   4.339737   4.861588   4.446798   5.589372
    46  H    6.571510   3.062375   3.885959   5.484787   5.626660
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.679061   0.000000
    43  H    3.518932   0.961329   0.000000
    44  H    6.842451   7.773747   7.915118   0.000000
    45  H    5.162297   6.418184   6.780602   2.229163   0.000000
    46  H    4.657614   6.287363   6.685715   2.656753   1.615278
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.84D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.821139   -0.920164   -0.087617
      2          6           0       -4.172230   -0.605704   -0.763519
      3          6           0       -5.361962   -1.207623   -0.024052
      4          1           0       -5.219516   -2.269650    0.153055
      5          1           0       -6.256511   -1.087822   -0.626796
      6          1           0       -5.533049   -0.722437    0.929349
      7          6           0       -4.366207    0.885152   -1.023556
      8          1           0       -3.532790    1.330847   -1.559832
      9          1           0       -4.498933    1.432888   -0.094655
     10          1           0       -5.255336    1.039663   -1.625243
     11          6           0       -2.499578   -0.096451    1.137517
     12          8           0       -1.416184    0.425759    1.307469
     13          7           0       -1.679631   -0.790214   -1.012676
     14          1           0       -1.545188   -1.659629   -1.504144
     15          1           0       -1.875929   -0.092353   -1.716388
     16         29           0       -0.014592   -0.097909   -0.073001
     17          1           0        2.730095   -2.054682    0.662107
     18          1           0        4.405662   -0.551936    1.671302
     19          1           0        5.436482   -0.712053    0.255035
     20          6           0        4.682302   -1.212611    0.856314
     21          6           0        3.484756   -1.624460    0.006788
     22          1           0        4.672618   -2.273706   -1.679788
     23          6           0        3.903955   -2.670235   -1.021949
     24          1           0        3.082456   -3.018514   -1.640208
     25          8           0        3.429604    1.634465    0.374125
     26          6           0        2.832804   -0.415287   -0.692044
     27          1           0        5.135968   -2.095873    1.292395
     28          7           0        1.522784   -0.769123   -1.280986
     29          6           0        2.550681    0.698797    0.288011
     30          8           0        1.512716    0.707756    0.934850
     31          1           0        3.017909    2.432744    0.786237
     32          1           0        4.310983   -3.537959   -0.513950
     33          8           0       -0.065718   -2.135351    1.231645
     34          8           0        1.947783    3.751813    0.768456
     35         17           0       -0.111126    2.231876   -1.343320
     36          1           0        1.549058    4.063473    1.576293
     37          1           0        0.078165   -3.029937    0.933993
     38          1           0        0.152387   -2.127534    2.160210
     39          1           0        1.223310    3.459054    0.202793
     40          1           0       -4.105126   -1.111291   -1.724443
     41          1           0       -2.837832   -1.946981    0.265593
     42          8           0       -3.452146   -0.014720    2.016693
     43          1           0       -3.162850    0.493879    2.779444
     44          1           0        3.503446   -0.037005   -1.454674
     45          1           0        1.407313   -0.299599   -2.166318
     46          1           0        1.478725   -1.757029   -1.473553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4238780      0.1673210      0.1444482
 Leave Link  202 at Mon Jun 28 16:13:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37949-102.72608 -39.75351 -34.83434 -34.82992
 Alpha  occ. eigenvalues --  -34.79567 -19.77197 -19.75198 -19.73197 -19.72165
 Alpha  occ. eigenvalues --  -19.71224 -19.70129 -14.85657 -14.85401 -10.77948
 Alpha  occ. eigenvalues --  -10.77030 -10.66654 -10.66053 -10.61293 -10.61132
 Alpha  occ. eigenvalues --  -10.57922 -10.57821 -10.57756 -10.57298  -9.80252
 Alpha  occ. eigenvalues --   -7.45129  -7.45080  -7.45053  -4.78332  -3.23778
 Alpha  occ. eigenvalues --   -3.22910  -3.16078  -1.32103  -1.30809  -1.22337
 Alpha  occ. eigenvalues --   -1.21054  -1.18499  -1.17363  -1.08621  -1.08111
 Alpha  occ. eigenvalues --   -0.94112  -0.93943  -0.85935  -0.85338  -0.83925
 Alpha  occ. eigenvalues --   -0.80248  -0.80194  -0.75774  -0.74554  -0.70039
 Alpha  occ. eigenvalues --   -0.69334  -0.67567  -0.67039  -0.65709  -0.64729
 Alpha  occ. eigenvalues --   -0.63892  -0.63571  -0.61996  -0.60911  -0.59631
 Alpha  occ. eigenvalues --   -0.59162  -0.58906  -0.57765  -0.56823  -0.55996
 Alpha  occ. eigenvalues --   -0.55725  -0.54409  -0.54190  -0.53776  -0.53055
 Alpha  occ. eigenvalues --   -0.52819  -0.52411  -0.50848  -0.50750  -0.50062
 Alpha  occ. eigenvalues --   -0.49241  -0.47692  -0.47159  -0.46258  -0.46081
 Alpha  occ. eigenvalues --   -0.45164  -0.44877  -0.44487  -0.43740  -0.43434
 Alpha  occ. eigenvalues --   -0.42609  -0.42330  -0.42065  -0.41578  -0.41314
 Alpha  occ. eigenvalues --   -0.40725  -0.40154  -0.39827  -0.37680  -0.33198
 Alpha  occ. eigenvalues --   -0.32971  -0.32757
 Alpha virt. eigenvalues --   -0.00712   0.00469   0.00871   0.01437   0.01565
 Alpha virt. eigenvalues --    0.01837   0.02472   0.02935   0.03428   0.03751
 Alpha virt. eigenvalues --    0.04181   0.04718   0.04856   0.04999   0.05532
 Alpha virt. eigenvalues --    0.06120   0.06330   0.06756   0.06920   0.06980
 Alpha virt. eigenvalues --    0.07662   0.08002   0.08325   0.08493   0.09152
 Alpha virt. eigenvalues --    0.09504   0.09573   0.10251   0.10550   0.10753
 Alpha virt. eigenvalues --    0.10960   0.11617   0.11881   0.12441   0.12643
 Alpha virt. eigenvalues --    0.12916   0.13425   0.13574   0.13850   0.13969
 Alpha virt. eigenvalues --    0.14048   0.14402   0.14480   0.14824   0.15193
 Alpha virt. eigenvalues --    0.15280   0.15814   0.15901   0.15996   0.16223
 Alpha virt. eigenvalues --    0.16453   0.16724   0.16945   0.17331   0.17542
 Alpha virt. eigenvalues --    0.17696   0.17863   0.18091   0.18230   0.18717
 Alpha virt. eigenvalues --    0.18940   0.19208   0.19399   0.19693   0.19901
 Alpha virt. eigenvalues --    0.20184   0.20582   0.20814   0.20897   0.21254
 Alpha virt. eigenvalues --    0.21349   0.21626   0.21856   0.21888   0.22198
 Alpha virt. eigenvalues --    0.22428   0.22967   0.23549   0.23864   0.24172
 Alpha virt. eigenvalues --    0.24509   0.24671   0.24799   0.25317   0.25474
 Alpha virt. eigenvalues --    0.26117   0.26458   0.26732   0.27118   0.27442
 Alpha virt. eigenvalues --    0.27610   0.27915   0.28278   0.28424   0.28622
 Alpha virt. eigenvalues --    0.28930   0.29140   0.29250   0.29703   0.30178
 Alpha virt. eigenvalues --    0.30662   0.30988   0.31491   0.31835   0.32262
 Alpha virt. eigenvalues --    0.32711   0.32777   0.33009   0.33555   0.33860
 Alpha virt. eigenvalues --    0.34740   0.34869   0.35386   0.35775   0.35870
 Alpha virt. eigenvalues --    0.36255   0.36711   0.36795   0.36998   0.37520
 Alpha virt. eigenvalues --    0.37846   0.37973   0.38256   0.38714   0.39240
 Alpha virt. eigenvalues --    0.39874   0.40013   0.40457   0.40837   0.41325
 Alpha virt. eigenvalues --    0.41910   0.42202   0.42241   0.42641   0.43723
 Alpha virt. eigenvalues --    0.44108   0.44848   0.45790   0.46159   0.46464
 Alpha virt. eigenvalues --    0.46968   0.47486   0.48387   0.48900   0.49027
 Alpha virt. eigenvalues --    0.49826   0.50145   0.51071   0.51561   0.52158
 Alpha virt. eigenvalues --    0.52526   0.52664   0.53257   0.54278   0.55054
 Alpha virt. eigenvalues --    0.55220   0.55999   0.56537   0.57185   0.58022
 Alpha virt. eigenvalues --    0.58735   0.59273   0.60008   0.60726   0.61709
 Alpha virt. eigenvalues --    0.61896   0.62521   0.62735   0.62947   0.63650
 Alpha virt. eigenvalues --    0.64139   0.64833   0.64930   0.65359   0.65969
 Alpha virt. eigenvalues --    0.67062   0.68747   0.68890   0.69491   0.69795
 Alpha virt. eigenvalues --    0.70942   0.71137   0.71900   0.72092   0.72833
 Alpha virt. eigenvalues --    0.73218   0.73924   0.74378   0.75134   0.75630
 Alpha virt. eigenvalues --    0.75855   0.76425   0.76920   0.77220   0.77837
 Alpha virt. eigenvalues --    0.78374   0.78685   0.79640   0.80932   0.81241
 Alpha virt. eigenvalues --    0.81563   0.81818   0.82397   0.82873   0.83429
 Alpha virt. eigenvalues --    0.83935   0.84216   0.85084   0.86127   0.86752
 Alpha virt. eigenvalues --    0.87028   0.87984   0.88670   0.89822   0.90776
 Alpha virt. eigenvalues --    0.91940   0.94359   0.95557   0.96198   0.98139
 Alpha virt. eigenvalues --    0.98711   0.99237   0.99751   1.00492   1.01585
 Alpha virt. eigenvalues --    1.04282   1.05527   1.06535   1.07569   1.08500
 Alpha virt. eigenvalues --    1.09296   1.10053   1.11252   1.12286   1.13558
 Alpha virt. eigenvalues --    1.14380   1.14395   1.14841   1.16374   1.17283
 Alpha virt. eigenvalues --    1.17766   1.19506   1.20157   1.20580   1.21005
 Alpha virt. eigenvalues --    1.21822   1.22702   1.23859   1.24466   1.25773
 Alpha virt. eigenvalues --    1.26501   1.27554   1.28363   1.28645   1.29889
 Alpha virt. eigenvalues --    1.30359   1.30885   1.31239   1.33249   1.34258
 Alpha virt. eigenvalues --    1.34796   1.36352   1.36920   1.39086   1.39688
 Alpha virt. eigenvalues --    1.41563   1.41933   1.43321   1.44226   1.44835
 Alpha virt. eigenvalues --    1.47192   1.48687   1.49395   1.51736   1.52397
 Alpha virt. eigenvalues --    1.53884   1.53920   1.55030   1.55398   1.56480
 Alpha virt. eigenvalues --    1.56840   1.57131   1.57600   1.58485   1.59559
 Alpha virt. eigenvalues --    1.61571   1.62058   1.63272   1.63892   1.64329
 Alpha virt. eigenvalues --    1.64913   1.65677   1.66217   1.66487   1.67419
 Alpha virt. eigenvalues --    1.68350   1.68681   1.68711   1.70419   1.70929
 Alpha virt. eigenvalues --    1.71879   1.72386   1.73130   1.73466   1.73695
 Alpha virt. eigenvalues --    1.75274   1.75294   1.75959   1.77043   1.77625
 Alpha virt. eigenvalues --    1.78931   1.79665   1.79947   1.80107   1.81149
 Alpha virt. eigenvalues --    1.81677   1.83466   1.84173   1.84289   1.84907
 Alpha virt. eigenvalues --    1.85212   1.86742   1.86998   1.87657   1.88757
 Alpha virt. eigenvalues --    1.89104   1.90082   1.90280   1.91684   1.92585
 Alpha virt. eigenvalues --    1.93108   1.94518   1.95498   1.97048   1.98717
 Alpha virt. eigenvalues --    2.00434   2.01442   2.01555   2.02648   2.04000
 Alpha virt. eigenvalues --    2.04738   2.05449   2.07864   2.08204   2.08510
 Alpha virt. eigenvalues --    2.09640   2.11101   2.12209   2.12632   2.13611
 Alpha virt. eigenvalues --    2.15425   2.15925   2.17117   2.18088   2.18927
 Alpha virt. eigenvalues --    2.20280   2.20988   2.22309   2.23059   2.23740
 Alpha virt. eigenvalues --    2.24782   2.25794   2.27823   2.28714   2.29768
 Alpha virt. eigenvalues --    2.30108   2.31149   2.31823   2.33082   2.35168
 Alpha virt. eigenvalues --    2.36965   2.37836   2.39062   2.41300   2.43443
 Alpha virt. eigenvalues --    2.44242   2.45639   2.46047   2.46890   2.48557
 Alpha virt. eigenvalues --    2.50505   2.52062   2.53264   2.53440   2.58054
 Alpha virt. eigenvalues --    2.58960   2.59812   2.61653   2.63165   2.63596
 Alpha virt. eigenvalues --    2.64216   2.64554   2.65108   2.65156   2.66141
 Alpha virt. eigenvalues --    2.66219   2.66349   2.67769   2.68448   2.69752
 Alpha virt. eigenvalues --    2.70293   2.71299   2.72697   2.72928   2.73533
 Alpha virt. eigenvalues --    2.74581   2.75211   2.75598   2.77585   2.78112
 Alpha virt. eigenvalues --    2.78791   2.80347   2.80752   2.80963   2.82113
 Alpha virt. eigenvalues --    2.83046   2.84205   2.85571   2.85605   2.87208
 Alpha virt. eigenvalues --    2.88053   2.88846   2.89534   2.91321   2.93505
 Alpha virt. eigenvalues --    2.94112   2.94924   2.98144   2.99119   3.00698
 Alpha virt. eigenvalues --    3.01597   3.03352   3.03601   3.04298   3.06590
 Alpha virt. eigenvalues --    3.08290   3.09058   3.10407   3.12215   3.13069
 Alpha virt. eigenvalues --    3.13964   3.14987   3.17006   3.18057   3.18819
 Alpha virt. eigenvalues --    3.20579   3.21182   3.22907   3.24141   3.25697
 Alpha virt. eigenvalues --    3.27094   3.28527   3.29391   3.30045   3.31270
 Alpha virt. eigenvalues --    3.33310   3.33888   3.35126   3.38469   3.39893
 Alpha virt. eigenvalues --    3.40393   3.40990   3.42304   3.43605   3.45710
 Alpha virt. eigenvalues --    3.46137   3.49842   3.52852   3.60269   3.60974
 Alpha virt. eigenvalues --    3.72887   3.73499   3.75022   3.76419   3.80867
 Alpha virt. eigenvalues --    3.83804   3.86142   3.86982   3.94753   3.94818
 Alpha virt. eigenvalues --    3.95020   3.95227   3.97969   3.98661   3.98973
 Alpha virt. eigenvalues --    3.99671   4.00655   4.01283   4.01755   4.03710
 Alpha virt. eigenvalues --    4.04890   4.06299   4.06675   4.08710   4.09560
 Alpha virt. eigenvalues --    4.13075   4.15873   4.16476   4.17531   4.24957
 Alpha virt. eigenvalues --    4.25112   4.27256   4.32184   4.40446   4.41459
 Alpha virt. eigenvalues --    4.42379   4.46105   4.47633   4.49352   4.54512
 Alpha virt. eigenvalues --    4.89712   4.91640   4.98671   4.99783   5.19624
 Alpha virt. eigenvalues --    5.23151   5.26586   5.28600   5.31905   5.35583
 Alpha virt. eigenvalues --    5.47078   5.48653   5.59195   5.61961   5.64211
 Alpha virt. eigenvalues --    5.67084   5.84697   5.85969   5.87401   5.87902
 Alpha virt. eigenvalues --    6.14419   6.14956   7.65140   7.67368   7.69698
 Alpha virt. eigenvalues --    7.81402   7.88017  10.12964  10.16405  10.22306
 Alpha virt. eigenvalues --   10.30772  24.21288  24.23549  24.26674  24.27509
 Alpha virt. eigenvalues --   24.28436  24.29345  24.41695  24.42171  24.42301
 Alpha virt. eigenvalues --   24.43597  26.42666  26.65145  26.76504  33.05087
 Alpha virt. eigenvalues --   36.11677  36.13579  43.74388  43.78546  43.85759
 Alpha virt. eigenvalues --   50.49579  50.50316  50.53781  50.55973  50.62684
 Alpha virt. eigenvalues --   50.64187 185.57294 217.19002 982.36489
  Beta  occ. eigenvalues -- -325.37947-102.72610 -39.72332 -34.79665 -34.79515
  Beta  occ. eigenvalues --  -34.78799 -19.77192 -19.75187 -19.73034 -19.72004
  Beta  occ. eigenvalues --  -19.71231 -19.70129 -14.85440 -14.85189 -10.77953
  Beta  occ. eigenvalues --  -10.77028 -10.66658 -10.66058 -10.61293 -10.61128
  Beta  occ. eigenvalues --  -10.57921 -10.57821 -10.57756 -10.57297  -9.80254
  Beta  occ. eigenvalues --   -7.45133  -7.45082  -7.45055  -4.71618  -3.14042
  Beta  occ. eigenvalues --   -3.13069  -3.12913  -1.31999  -1.30688  -1.22113
  Beta  occ. eigenvalues --   -1.20822  -1.18508  -1.17361  -1.08283  -1.07771
  Beta  occ. eigenvalues --   -0.94053  -0.93863  -0.85896  -0.85293  -0.83930
  Beta  occ. eigenvalues --   -0.80245  -0.80184  -0.75620  -0.74412  -0.69946
  Beta  occ. eigenvalues --   -0.69160  -0.66732  -0.65564  -0.64756  -0.64693
  Beta  occ. eigenvalues --   -0.63786  -0.63009  -0.61833  -0.59496  -0.59122
  Beta  occ. eigenvalues --   -0.58835  -0.57438  -0.56546  -0.55026  -0.54124
  Beta  occ. eigenvalues --   -0.53909  -0.53086  -0.52841  -0.52311  -0.52007
  Beta  occ. eigenvalues --   -0.51076  -0.50642  -0.50025  -0.49546  -0.49103
  Beta  occ. eigenvalues --   -0.47319  -0.47074  -0.46227  -0.46109  -0.45338
  Beta  occ. eigenvalues --   -0.44622  -0.44130  -0.43844  -0.43538  -0.42894
  Beta  occ. eigenvalues --   -0.42387  -0.42153  -0.41964  -0.41302  -0.40747
  Beta  occ. eigenvalues --   -0.40588  -0.39977  -0.39364  -0.33106  -0.32758
  Beta  occ. eigenvalues --   -0.32749
  Beta virt. eigenvalues --   -0.03101  -0.00665   0.00525   0.01045   0.01484
  Beta virt. eigenvalues --    0.01574   0.01849   0.02481   0.02972   0.03431
  Beta virt. eigenvalues --    0.03755   0.04192   0.04725   0.04860   0.05007
  Beta virt. eigenvalues --    0.05540   0.06129   0.06337   0.06759   0.06934
  Beta virt. eigenvalues --    0.06989   0.07668   0.08008   0.08336   0.08498
  Beta virt. eigenvalues --    0.09156   0.09522   0.09577   0.10259   0.10560
  Beta virt. eigenvalues --    0.10760   0.10982   0.11629   0.11906   0.12450
  Beta virt. eigenvalues --    0.12663   0.12936   0.13455   0.13582   0.13862
  Beta virt. eigenvalues --    0.13979   0.14096   0.14438   0.14501   0.14835
  Beta virt. eigenvalues --    0.15198   0.15292   0.15828   0.15913   0.16018
  Beta virt. eigenvalues --    0.16270   0.16472   0.16733   0.16958   0.17339
  Beta virt. eigenvalues --    0.17551   0.17704   0.17873   0.18173   0.18274
  Beta virt. eigenvalues --    0.18738   0.18970   0.19228   0.19416   0.19717
  Beta virt. eigenvalues --    0.19936   0.20190   0.20598   0.20832   0.20922
  Beta virt. eigenvalues --    0.21269   0.21380   0.21643   0.21907   0.21916
  Beta virt. eigenvalues --    0.22267   0.22442   0.22992   0.23590   0.23880
  Beta virt. eigenvalues --    0.24194   0.24527   0.24681   0.24837   0.25345
  Beta virt. eigenvalues --    0.25496   0.26140   0.26466   0.26744   0.27145
  Beta virt. eigenvalues --    0.27456   0.27659   0.27942   0.28315   0.28443
  Beta virt. eigenvalues --    0.28653   0.28957   0.29152   0.29283   0.29713
  Beta virt. eigenvalues --    0.30220   0.30683   0.31052   0.31547   0.31854
  Beta virt. eigenvalues --    0.32296   0.32768   0.32811   0.33045   0.33609
  Beta virt. eigenvalues --    0.33875   0.34753   0.34894   0.35426   0.35799
  Beta virt. eigenvalues --    0.35932   0.36316   0.36732   0.36836   0.37020
  Beta virt. eigenvalues --    0.37537   0.37886   0.37990   0.38282   0.38742
  Beta virt. eigenvalues --    0.39269   0.39900   0.40094   0.40475   0.40910
  Beta virt. eigenvalues --    0.41346   0.41939   0.42221   0.42323   0.42656
  Beta virt. eigenvalues --    0.43752   0.44172   0.44914   0.45803   0.46208
  Beta virt. eigenvalues --    0.46512   0.47015   0.47553   0.48405   0.48930
  Beta virt. eigenvalues --    0.49055   0.49881   0.50208   0.51107   0.51605
  Beta virt. eigenvalues --    0.52208   0.52564   0.52744   0.53295   0.54373
  Beta virt. eigenvalues --    0.55105   0.55279   0.56081   0.56598   0.57226
  Beta virt. eigenvalues --    0.58066   0.58828   0.59310   0.60034   0.60749
  Beta virt. eigenvalues --    0.61729   0.61933   0.62566   0.62766   0.62965
  Beta virt. eigenvalues --    0.63688   0.64192   0.64858   0.64967   0.65393
  Beta virt. eigenvalues --    0.66011   0.67078   0.68769   0.68913   0.69521
  Beta virt. eigenvalues --    0.69846   0.70969   0.71155   0.71946   0.72106
  Beta virt. eigenvalues --    0.72930   0.73257   0.73931   0.74404   0.75162
  Beta virt. eigenvalues --    0.75670   0.75898   0.76482   0.76941   0.77237
  Beta virt. eigenvalues --    0.77876   0.78402   0.78706   0.79656   0.81018
  Beta virt. eigenvalues --    0.81258   0.81616   0.81838   0.82461   0.82919
  Beta virt. eigenvalues --    0.83474   0.83963   0.84268   0.85106   0.86145
  Beta virt. eigenvalues --    0.86771   0.87052   0.88022   0.88821   0.89858
  Beta virt. eigenvalues --    0.90810   0.91976   0.94514   0.96029   0.96504
  Beta virt. eigenvalues --    0.98210   0.98758   0.99403   0.99790   1.00701
  Beta virt. eigenvalues --    1.01693   1.04367   1.05582   1.06570   1.07660
  Beta virt. eigenvalues --    1.08828   1.09386   1.10111   1.11289   1.12302
  Beta virt. eigenvalues --    1.13633   1.14399   1.14439   1.14893   1.16400
  Beta virt. eigenvalues --    1.17318   1.17792   1.19622   1.20190   1.20640
  Beta virt. eigenvalues --    1.21037   1.21845   1.22747   1.23937   1.24528
  Beta virt. eigenvalues --    1.25819   1.26596   1.27599   1.28404   1.28732
  Beta virt. eigenvalues --    1.29929   1.30409   1.30925   1.31282   1.33328
  Beta virt. eigenvalues --    1.34306   1.34826   1.36432   1.36982   1.39138
  Beta virt. eigenvalues --    1.39755   1.41626   1.41977   1.43377   1.44346
  Beta virt. eigenvalues --    1.45070   1.47262   1.48728   1.49438   1.51754
  Beta virt. eigenvalues --    1.52459   1.53905   1.53997   1.55133   1.55433
  Beta virt. eigenvalues --    1.56523   1.56861   1.57162   1.57641   1.58586
  Beta virt. eigenvalues --    1.59576   1.61593   1.62176   1.63306   1.63968
  Beta virt. eigenvalues --    1.64383   1.65002   1.65767   1.66247   1.66550
  Beta virt. eigenvalues --    1.67439   1.68392   1.68695   1.68744   1.70472
  Beta virt. eigenvalues --    1.71119   1.71937   1.72491   1.73173   1.73713
  Beta virt. eigenvalues --    1.73976   1.75299   1.75378   1.76339   1.77267
  Beta virt. eigenvalues --    1.77744   1.78985   1.79705   1.79972   1.80261
  Beta virt. eigenvalues --    1.81209   1.81790   1.83518   1.84198   1.84360
  Beta virt. eigenvalues --    1.85016   1.85258   1.86874   1.87139   1.87728
  Beta virt. eigenvalues --    1.89025   1.89137   1.90139   1.90338   1.91751
  Beta virt. eigenvalues --    1.92644   1.93174   1.94725   1.95550   1.97239
  Beta virt. eigenvalues --    1.98773   2.00570   2.01537   2.01641   2.02944
  Beta virt. eigenvalues --    2.04129   2.04928   2.05696   2.07960   2.08275
  Beta virt. eigenvalues --    2.08604   2.09804   2.11226   2.12538   2.12716
  Beta virt. eigenvalues --    2.13830   2.15493   2.15984   2.17179   2.18146
  Beta virt. eigenvalues --    2.19045   2.20408   2.21046   2.22404   2.23130
  Beta virt. eigenvalues --    2.23814   2.24998   2.25846   2.28091   2.28818
  Beta virt. eigenvalues --    2.29969   2.30319   2.31308   2.32789   2.33822
  Beta virt. eigenvalues --    2.35787   2.37223   2.38304   2.39237   2.41563
  Beta virt. eigenvalues --    2.43566   2.44334   2.45746   2.46306   2.47187
  Beta virt. eigenvalues --    2.48990   2.51084   2.52101   2.53457   2.53556
  Beta virt. eigenvalues --    2.58094   2.59045   2.59837   2.61754   2.63196
  Beta virt. eigenvalues --    2.63661   2.64235   2.64585   2.65157   2.65217
  Beta virt. eigenvalues --    2.66192   2.66272   2.66421   2.67816   2.68458
  Beta virt. eigenvalues --    2.69867   2.70376   2.71472   2.72869   2.73137
  Beta virt. eigenvalues --    2.73623   2.74632   2.75279   2.75631   2.77659
  Beta virt. eigenvalues --    2.78223   2.78872   2.80410   2.80805   2.81039
  Beta virt. eigenvalues --    2.82154   2.83089   2.84220   2.85603   2.85634
  Beta virt. eigenvalues --    2.87247   2.88078   2.88916   2.89565   2.91362
  Beta virt. eigenvalues --    2.93599   2.94167   2.95018   2.98178   2.99273
  Beta virt. eigenvalues --    3.00769   3.01647   3.03477   3.03793   3.04477
  Beta virt. eigenvalues --    3.06764   3.08356   3.09225   3.10480   3.12282
  Beta virt. eigenvalues --    3.13218   3.14010   3.15080   3.17071   3.18335
  Beta virt. eigenvalues --    3.18954   3.20696   3.21257   3.23024   3.24201
  Beta virt. eigenvalues --    3.25718   3.27127   3.28614   3.29486   3.30098
  Beta virt. eigenvalues --    3.31353   3.33345   3.33963   3.35250   3.38576
  Beta virt. eigenvalues --    3.39988   3.40466   3.41058   3.42366   3.43692
  Beta virt. eigenvalues --    3.45735   3.46193   3.49946   3.52975   3.60310
  Beta virt. eigenvalues --    3.61006   3.72996   3.73636   3.75146   3.76582
  Beta virt. eigenvalues --    3.81018   3.83917   3.86181   3.86995   3.94755
  Beta virt. eigenvalues --    3.94840   3.95031   3.95232   3.97983   3.98673
  Beta virt. eigenvalues --    3.99117   3.99821   4.00881   4.01646   4.02120
  Beta virt. eigenvalues --    4.04039   4.05976   4.08012   4.08952   4.10123
  Beta virt. eigenvalues --    4.10780   4.13509   4.17538   4.19914   4.20032
  Beta virt. eigenvalues --    4.25050   4.26157   4.27878   4.32450   4.41301
  Beta virt. eigenvalues --    4.42297   4.43003   4.46195   4.47704   4.49665
  Beta virt. eigenvalues --    4.54775   4.89843   4.91764   4.98784   4.99897
  Beta virt. eigenvalues --    5.19623   5.23158   5.26608   5.28722   5.31925
  Beta virt. eigenvalues --    5.35720   5.47366   5.48977   5.59207   5.61999
  Beta virt. eigenvalues --    5.64243   5.67098   5.84713   5.86013   5.87409
  Beta virt. eigenvalues --    5.87945   6.14551   6.15082   7.67128   7.68876
  Beta virt. eigenvalues --    7.71572   7.89847   7.92753  10.13217  10.20284
  Beta virt. eigenvalues --   10.23455  10.34717  24.21287  24.23549  24.26671
  Beta virt. eigenvalues --   24.27507  24.28438  24.29345  24.41696  24.42171
  Beta virt. eigenvalues --   24.42302  24.43597  26.42665  26.65144  26.76502
  Beta virt. eigenvalues --   33.08020  36.11858  36.13761  43.77478  43.79522
  Beta virt. eigenvalues --   43.88794  50.49602  50.50337  50.53797  50.55971
  Beta virt. eigenvalues --   50.62793  50.64290 185.58328 217.19000 982.36681
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.583582  -3.739999  -0.294600  -0.010229   0.081875  -0.117254
     2  C   -3.739999   8.393576  -0.182821  -0.009677  -0.115160   0.097244
     3  C   -0.294600  -0.182821   6.194415   0.399850   0.411023   0.385701
     4  H   -0.010229  -0.009677   0.399850   0.558667  -0.016557  -0.048079
     5  H    0.081875  -0.115160   0.411023  -0.016557   0.527409  -0.034749
     6  H   -0.117254   0.097244   0.385701  -0.048079  -0.034749   0.533664
     7  C    0.636078  -0.526582  -0.442025  -0.009914  -0.002972  -0.018913
     8  H   -0.128251  -0.047839   0.025809  -0.004195   0.005906  -0.001110
     9  H    0.061836   0.062729  -0.018232  -0.001341   0.001907   0.003596
    10  H   -0.028372  -0.054531   0.018482  -0.000405  -0.003997   0.006992
    11  C   -4.924840   0.635279   0.433244   0.016863  -0.002007   0.004588
    12  O    0.238868   0.007755   0.002504   0.001274   0.000090   0.001053
    13  N   -1.498086   0.239899   0.201727  -0.002187  -0.008926   0.011942
    14  H   -0.145627   0.062449   0.005479  -0.001556  -0.000420   0.001390
    15  H   -0.003674   0.011682  -0.050893   0.001440   0.001129  -0.000365
    16  Cu  -1.051134   0.216730  -0.211713  -0.005505  -0.006193   0.000824
    17  H    0.029143  -0.001304  -0.000714  -0.000078   0.000009  -0.000023
    18  H   -0.003503   0.000136   0.000053   0.000004  -0.000001   0.000004
    19  H    0.000620  -0.000001  -0.000006   0.000000   0.000000   0.000000
    20  C   -0.007682   0.000833  -0.000067   0.000001  -0.000001   0.000006
    21  C    0.120771   0.005954   0.000635   0.000103   0.000063  -0.000258
    22  H    0.000873  -0.000084   0.000025   0.000002   0.000000   0.000000
    23  C   -0.017153  -0.000155   0.000352  -0.000016  -0.000001   0.000029
    24  H   -0.002428   0.000697  -0.000258  -0.000046   0.000007   0.000004
    25  O    0.002056  -0.000102  -0.000002   0.000001   0.000000   0.000002
    26  C   -0.079573  -0.033886  -0.005470   0.000340  -0.000321   0.000450
    27  H   -0.000062  -0.000004  -0.000003   0.000000   0.000000   0.000000
    28  N   -0.016883   0.019799  -0.004957   0.000365  -0.000062  -0.000566
    29  C   -0.300129   0.045954  -0.003354  -0.000490  -0.000044   0.000209
    30  O   -0.047890   0.005845  -0.001153  -0.000019  -0.000031   0.000024
    31  H   -0.004186   0.000307  -0.000058  -0.000007  -0.000001   0.000013
    32  H   -0.000008   0.000112   0.000008   0.000002   0.000000   0.000000
    33  O    0.019610   0.010277   0.003944  -0.000554   0.000193   0.000103
    34  O    0.001249  -0.000164  -0.000016   0.000000   0.000001  -0.000001
    35  Cl  -0.019337   0.020576   0.007747   0.000282  -0.000190   0.000511
    36  H   -0.000053  -0.000092  -0.000052  -0.000001   0.000002  -0.000001
    37  H    0.024878  -0.003346   0.001513   0.000420  -0.000009  -0.000090
    38  H   -0.025484   0.002683   0.000425   0.000240  -0.000011  -0.000024
    39  H    0.004067   0.002038   0.000615   0.000025  -0.000020  -0.000016
    40  H   -0.153812   0.591096  -0.066299  -0.010856  -0.014308   0.009432
    41  H    0.657265  -0.037304  -0.124216  -0.007253   0.004328  -0.003349
    42  O   -0.006144  -0.034556   0.072516   0.002351   0.001516  -0.010234
    43  H   -0.085228   0.014444  -0.011681   0.000313  -0.000382  -0.000706
    44  H   -0.011344  -0.000194  -0.000283  -0.000005  -0.000012   0.000018
    45  H    0.016302  -0.001135   0.000435  -0.000091   0.000049   0.000026
    46  H    0.009402  -0.004927   0.001608   0.000390  -0.000035  -0.000138
               7          8          9         10         11         12
     1  C    0.636078  -0.128251   0.061836  -0.028372  -4.924840   0.238868
     2  C   -0.526582  -0.047839   0.062729  -0.054531   0.635279   0.007755
     3  C   -0.442025   0.025809  -0.018232   0.018482   0.433244   0.002504
     4  H   -0.009914  -0.004195  -0.001341  -0.000405   0.016863   0.001274
     5  H   -0.002972   0.005906   0.001907  -0.003997  -0.002007   0.000090
     6  H   -0.018913  -0.001110   0.003596   0.006992   0.004588   0.001053
     7  C    6.311216   0.326345   0.374369   0.389402  -0.478214  -0.017416
     8  H    0.326345   0.693160  -0.066579  -0.025491   0.093122   0.004424
     9  H    0.374369  -0.066579   0.524788  -0.021463  -0.094700   0.003416
    10  H    0.389402  -0.025491  -0.021463   0.510344   0.006297  -0.000251
    11  C   -0.478214   0.093122  -0.094700   0.006297   9.779901   0.194871
    12  O   -0.017416   0.004424   0.003416  -0.000251   0.194871   7.835596
    13  N   -0.090969   0.030748  -0.035281   0.016626   0.859834  -0.039251
    14  H    0.002071   0.004839  -0.000706   0.000373  -0.040622  -0.002063
    15  H    0.021170  -0.000669   0.000825  -0.003845  -0.041831  -0.012712
    16  Cu   0.211903   0.027855   0.009734  -0.001020  -1.109080   0.153241
    17  H    0.000661  -0.000012   0.000116  -0.000009  -0.016278  -0.000575
    18  H   -0.000133   0.000022  -0.000007   0.000002   0.003538   0.000217
    19  H    0.000003  -0.000012   0.000003   0.000000  -0.000540  -0.000029
    20  C   -0.000119  -0.000049   0.000021  -0.000006  -0.007540  -0.002003
    21  C    0.004115  -0.002911   0.000421   0.000106  -0.019502   0.016059
    22  H   -0.000019   0.000035  -0.000007   0.000001   0.000339   0.000082
    23  C   -0.000255   0.000597  -0.000103   0.000002   0.016220   0.001417
    24  H    0.000236   0.000033   0.000029  -0.000007  -0.002037  -0.000251
    25  O   -0.000083   0.000195  -0.000026  -0.000001  -0.001531   0.000481
    26  C   -0.013916   0.002761  -0.000635  -0.000611  -0.132840  -0.062524
    27  H    0.000018  -0.000011   0.000001   0.000000  -0.000240  -0.000029
    28  N    0.012470  -0.007547   0.000833   0.000385  -0.117797  -0.002521
    29  C    0.007062  -0.008694   0.001375   0.000337   0.027229  -0.034473
    30  O    0.001991  -0.002077   0.000081   0.000097  -0.026082  -0.012096
    31  H    0.000080  -0.000009  -0.000025   0.000003   0.000919  -0.000026
    32  H   -0.000010  -0.000015   0.000001   0.000000  -0.000194   0.000038
    33  O   -0.001958  -0.000402  -0.000104   0.000098   0.085688  -0.007289
    34  O   -0.000232   0.000440  -0.000028  -0.000025   0.001375  -0.001031
    35  Cl  -0.047037   0.015688  -0.000679   0.000696   0.160608   0.006132
    36  H    0.000027  -0.000006   0.000029  -0.000007  -0.001236  -0.000460
    37  H   -0.000156  -0.000068  -0.000057   0.000066  -0.015459   0.003653
    38  H   -0.001227   0.000057  -0.000026  -0.000016   0.027827  -0.000461
    39  H   -0.000395  -0.001502  -0.000018   0.000198  -0.005054   0.001146
    40  H   -0.061203  -0.031551   0.012574   0.001674  -0.031347  -0.001252
    41  H    0.051967   0.001555   0.002395  -0.005581  -0.180222  -0.015242
    42  O   -0.046692   0.001161   0.004914   0.000640   0.389851  -0.080982
    43  H    0.002767   0.001852  -0.004028   0.000055   0.077157  -0.006604
    44  H   -0.000397  -0.000284   0.000023  -0.000014  -0.004629  -0.002862
    45  H    0.000065   0.001495   0.000128  -0.000087   0.004134   0.004004
    46  H   -0.002844  -0.001787  -0.000017   0.000061   0.028642   0.000488
              13         14         15         16         17         18
     1  C   -1.498086  -0.145627  -0.003674  -1.051134   0.029143  -0.003503
     2  C    0.239899   0.062449   0.011682   0.216730  -0.001304   0.000136
     3  C    0.201727   0.005479  -0.050893  -0.211713  -0.000714   0.000053
     4  H   -0.002187  -0.001556   0.001440  -0.005505  -0.000078   0.000004
     5  H   -0.008926  -0.000420   0.001129  -0.006193   0.000009  -0.000001
     6  H    0.011942   0.001390  -0.000365   0.000824  -0.000023   0.000004
     7  C   -0.090969   0.002071   0.021170   0.211903   0.000661  -0.000133
     8  H    0.030748   0.004839  -0.000669   0.027855  -0.000012   0.000022
     9  H   -0.035281  -0.000706   0.000825   0.009734   0.000116  -0.000007
    10  H    0.016626   0.000373  -0.003845  -0.001020  -0.000009   0.000002
    11  C    0.859834  -0.040622  -0.041831  -1.109080  -0.016278   0.003538
    12  O   -0.039251  -0.002063  -0.012712   0.153241  -0.000575   0.000217
    13  N    7.320241   0.331857   0.308921  -0.646647  -0.005086   0.001854
    14  H    0.331857   0.361795  -0.031815   0.135902  -0.000814  -0.000003
    15  H    0.308921  -0.031815   0.418598  -0.006949   0.000922   0.000019
    16  Cu  -0.646647   0.135902  -0.006949  33.854903  -0.017655   0.014304
    17  H   -0.005086  -0.000814   0.000922  -0.017655   0.522130  -0.013002
    18  H    0.001854  -0.000003   0.000019   0.014304  -0.013002   0.562939
    19  H   -0.000277   0.000005   0.000069  -0.008390   0.005274  -0.039267
    20  C   -0.005849   0.001183   0.001191  -0.158470  -0.129536   0.395806
    21  C   -0.010134  -0.013192  -0.007387   0.381620   0.571809  -0.012876
    22  H    0.001496  -0.000023  -0.000127   0.012414   0.008882  -0.000299
    23  C    0.006413   0.001763  -0.003617   0.155979  -0.135360   0.008818
    24  H   -0.005787   0.000974   0.000197   0.016901  -0.004690  -0.006657
    25  O    0.002345   0.000103   0.000541  -0.032166   0.004344  -0.004986
    26  C    0.085166   0.012527   0.059783  -1.083341   0.097480  -0.068067
    27  H   -0.000480  -0.000008  -0.000048  -0.003886  -0.013201  -0.027884
    28  N   -0.112651   0.005364   0.016410  -0.118840  -0.022071  -0.015408
    29  C   -0.200869   0.009160  -0.014663  -0.623155  -0.109018   0.015623
    30  O   -0.014186   0.000904   0.002845   0.250544  -0.007914   0.004067
    31  H   -0.001191   0.000088   0.000110  -0.045084  -0.000306  -0.004041
    32  H    0.000059  -0.000076  -0.000013  -0.005638  -0.012289   0.002902
    33  O   -0.061904   0.002162  -0.002920  -0.028092   0.008636   0.001255
    34  O    0.000646  -0.000171   0.001021   0.030577  -0.001214   0.001753
    35  Cl   0.129064  -0.008043   0.067947  -1.023092   0.000635  -0.001355
    36  H   -0.000156  -0.000045   0.000523   0.001229   0.000085   0.000278
    37  H    0.019635  -0.003397   0.000339  -0.015644  -0.003127   0.000947
    38  H    0.002183   0.000722  -0.000041  -0.007976  -0.001766  -0.000422
    39  H    0.003417   0.000691  -0.005819   0.003951   0.000091   0.000070
    40  H   -0.044470   0.004373  -0.007678   0.043950   0.000095  -0.000018
    41  H   -0.154708  -0.008149   0.010235   0.055405   0.003966  -0.000371
    42  O    0.012154  -0.000040   0.000183  -0.080677  -0.000147  -0.000044
    43  H    0.003613  -0.001067   0.000608   0.000667  -0.000076   0.000004
    44  H   -0.002116   0.000192   0.003576  -0.131649   0.022287  -0.009161
    45  H    0.003864  -0.000652  -0.005241   0.133965  -0.003264   0.000019
    46  H    0.019588  -0.013609   0.002986  -0.054669  -0.006719   0.002959
              19         20         21         22         23         24
     1  C    0.000620  -0.007682   0.120771   0.000873  -0.017153  -0.002428
     2  C   -0.000001   0.000833   0.005954  -0.000084  -0.000155   0.000697
     3  C   -0.000006  -0.000067   0.000635   0.000025   0.000352  -0.000258
     4  H    0.000000   0.000001   0.000103   0.000002  -0.000016  -0.000046
     5  H    0.000000  -0.000001   0.000063   0.000000  -0.000001   0.000007
     6  H    0.000000   0.000006  -0.000258   0.000000   0.000029   0.000004
     7  C    0.000003  -0.000119   0.004115  -0.000019  -0.000255   0.000236
     8  H   -0.000012  -0.000049  -0.002911   0.000035   0.000597   0.000033
     9  H    0.000003   0.000021   0.000421  -0.000007  -0.000103   0.000029
    10  H    0.000000  -0.000006   0.000106   0.000001   0.000002  -0.000007
    11  C   -0.000540  -0.007540  -0.019502   0.000339   0.016220  -0.002037
    12  O   -0.000029  -0.002003   0.016059   0.000082   0.001417  -0.000251
    13  N   -0.000277  -0.005849  -0.010134   0.001496   0.006413  -0.005787
    14  H    0.000005   0.001183  -0.013192  -0.000023   0.001763   0.000974
    15  H    0.000069   0.001191  -0.007387  -0.000127  -0.003617   0.000197
    16  Cu  -0.008390  -0.158470   0.381620   0.012414   0.155979   0.016901
    17  H    0.005274  -0.129536   0.571809   0.008882  -0.135360  -0.004690
    18  H   -0.039267   0.395806  -0.012876  -0.000299   0.008818  -0.006657
    19  H    0.507909   0.340626   0.077147   0.009161  -0.012546  -0.002437
    20  C    0.340626   6.404612  -0.970404  -0.037344  -0.239941   0.037877
    21  C    0.077147  -0.970404  16.168737   0.118663  -0.965646  -0.113041
    22  H    0.009161  -0.037344   0.118663   0.524041   0.348084  -0.050777
    23  C   -0.012546  -0.239941  -0.965646   0.348084   6.614060   0.413706
    24  H   -0.002437   0.037877  -0.113041  -0.050777   0.413706   0.597618
    25  O   -0.002396  -0.008462  -0.043125   0.001659   0.009955  -0.001137
    26  C    0.011031   0.284066 -15.601281  -0.040022   0.810040  -0.019936
    27  H   -0.029246   0.451223  -0.088767  -0.000151   0.004161   0.002977
    28  N    0.001423   0.010156   2.184673  -0.002632  -0.054837   0.004556
    29  C   -0.043398   0.376002   3.820475  -0.030118  -0.690307   0.019653
    30  O   -0.002281   0.006685   0.056388  -0.000217   0.012033  -0.002283
    31  H   -0.001273   0.011927   0.009393  -0.000901  -0.006736   0.000779
    32  H    0.002206   0.012735   0.009140  -0.029102   0.387410  -0.022700
    33  O   -0.000474   0.019546   0.083503  -0.001373  -0.012297   0.000370
    34  O    0.000111  -0.001192  -0.002149  -0.000055   0.002018   0.000028
    35  Cl   0.000513   0.001846  -0.056058  -0.000437  -0.006563   0.000971
    36  H    0.000032  -0.000022  -0.000354  -0.000002  -0.000156   0.000011
    37  H   -0.000014  -0.001364  -0.007709   0.000365   0.000593  -0.001278
    38  H    0.000123  -0.000211   0.011048   0.000022   0.000220   0.000300
    39  H   -0.000251  -0.002232   0.005099   0.000169  -0.000462  -0.000344
    40  H    0.000003  -0.000005   0.001042  -0.000029  -0.000278   0.000197
    41  H    0.000034  -0.000017   0.002392  -0.000120  -0.002656   0.001267
    42  O    0.000001  -0.000008   0.000598  -0.000001  -0.000016   0.000004
    43  H   -0.000002  -0.000103   0.000632   0.000001   0.000014   0.000002
    44  H    0.006531  -0.022757  -0.446113  -0.000775  -0.082669  -0.001674
    45  H   -0.000299   0.010124  -0.029836  -0.000089   0.027250   0.007659
    46  H   -0.001448  -0.019043   0.315011   0.000614  -0.017887  -0.008913
              25         26         27         28         29         30
     1  C    0.002056  -0.079573  -0.000062  -0.016883  -0.300129  -0.047890
     2  C   -0.000102  -0.033886  -0.000004   0.019799   0.045954   0.005845
     3  C   -0.000002  -0.005470  -0.000003  -0.004957  -0.003354  -0.001153
     4  H    0.000001   0.000340   0.000000   0.000365  -0.000490  -0.000019
     5  H    0.000000  -0.000321   0.000000  -0.000062  -0.000044  -0.000031
     6  H    0.000002   0.000450   0.000000  -0.000566   0.000209   0.000024
     7  C   -0.000083  -0.013916   0.000018   0.012470   0.007062   0.001991
     8  H    0.000195   0.002761  -0.000011  -0.007547  -0.008694  -0.002077
     9  H   -0.000026  -0.000635   0.000001   0.000833   0.001375   0.000081
    10  H   -0.000001  -0.000611   0.000000   0.000385   0.000337   0.000097
    11  C   -0.001531  -0.132840  -0.000240  -0.117797   0.027229  -0.026082
    12  O    0.000481  -0.062524  -0.000029  -0.002521  -0.034473  -0.012096
    13  N    0.002345   0.085166  -0.000480  -0.112651  -0.200869  -0.014186
    14  H    0.000103   0.012527  -0.000008   0.005364   0.009160   0.000904
    15  H    0.000541   0.059783  -0.000048   0.016410  -0.014663   0.002845
    16  Cu  -0.032166  -1.083341  -0.003886  -0.118840  -0.623155   0.250544
    17  H    0.004344   0.097480  -0.013201  -0.022071  -0.109018  -0.007914
    18  H   -0.004986  -0.068067  -0.027884  -0.015408   0.015623   0.004067
    19  H   -0.002396   0.011031  -0.029246   0.001423  -0.043398  -0.002281
    20  C   -0.008462   0.284066   0.451223   0.010156   0.376002   0.006685
    21  C   -0.043125 -15.601281  -0.088767   2.184673   3.820475   0.056388
    22  H    0.001659  -0.040022  -0.000151  -0.002632  -0.030118  -0.000217
    23  C    0.009955   0.810040   0.004161  -0.054837  -0.690307   0.012033
    24  H   -0.001137  -0.019936   0.002977   0.004556   0.019653  -0.002283
    25  O    7.755212   0.134633   0.000431   0.001073   0.231859  -0.114150
    26  C    0.134633  37.439388  -0.015670  -4.651911 -11.127003  -0.107141
    27  H    0.000431  -0.015670   0.520320   0.007632   0.015915   0.000853
    28  N    0.001073  -4.651911   0.007632   7.783147   1.298340   0.006921
    29  C    0.231859 -11.127003   0.015915   1.298340  13.186514   0.376255
    30  O   -0.114150  -0.107141   0.000853   0.006921   0.376255   7.795185
    31  H    0.256283  -0.159457   0.000705   0.006628   0.167698  -0.003358
    32  H    0.000197  -0.090771  -0.002002   0.021058   0.025706   0.000937
    33  O    0.000331  -0.150604   0.001096  -0.020646   0.024756  -0.011362
    34  O   -0.028991   0.099270  -0.000275  -0.005526  -0.065473   0.010855
    35  Cl   0.011146   0.314710  -0.000171   0.079413  -0.106282  -0.019817
    36  H    0.000648  -0.000063  -0.000066   0.000658  -0.005057  -0.001701
    37  H    0.000060   0.019416  -0.000192   0.005715  -0.008697  -0.001784
    38  H   -0.000019  -0.008782   0.000100   0.003523  -0.004802   0.002069
    39  H    0.003098   0.010283   0.000154  -0.002732  -0.020723   0.000068
    40  H   -0.000026  -0.003745   0.000008   0.000757   0.004032   0.000380
    41  H   -0.000087  -0.003214   0.000031  -0.002483   0.003549  -0.000170
    42  O   -0.000009  -0.003178   0.000002   0.001162   0.001986   0.000172
    43  H   -0.000047  -0.002763   0.000001   0.000048   0.000958  -0.000004
    44  H   -0.015012   1.521039  -0.000931  -0.239648  -0.402540  -0.010578
    45  H   -0.001911  -0.076202  -0.000054   0.324038  -0.005329  -0.016399
    46  H    0.001696  -0.422304   0.001232   0.386022   0.052296   0.012467
              31         32         33         34         35         36
     1  C   -0.004186  -0.000008   0.019610   0.001249  -0.019337  -0.000053
     2  C    0.000307   0.000112   0.010277  -0.000164   0.020576  -0.000092
     3  C   -0.000058   0.000008   0.003944  -0.000016   0.007747  -0.000052
     4  H   -0.000007   0.000002  -0.000554   0.000000   0.000282  -0.000001
     5  H   -0.000001   0.000000   0.000193   0.000001  -0.000190   0.000002
     6  H    0.000013   0.000000   0.000103  -0.000001   0.000511  -0.000001
     7  C    0.000080  -0.000010  -0.001958  -0.000232  -0.047037   0.000027
     8  H   -0.000009  -0.000015  -0.000402   0.000440   0.015688  -0.000006
     9  H   -0.000025   0.000001  -0.000104  -0.000028  -0.000679   0.000029
    10  H    0.000003   0.000000   0.000098  -0.000025   0.000696  -0.000007
    11  C    0.000919  -0.000194   0.085688   0.001375   0.160608  -0.001236
    12  O   -0.000026   0.000038  -0.007289  -0.001031   0.006132  -0.000460
    13  N   -0.001191   0.000059  -0.061904   0.000646   0.129064  -0.000156
    14  H    0.000088  -0.000076   0.002162  -0.000171  -0.008043  -0.000045
    15  H    0.000110  -0.000013  -0.002920   0.001021   0.067947   0.000523
    16  Cu  -0.045084  -0.005638  -0.028092   0.030577  -1.023092   0.001229
    17  H   -0.000306  -0.012289   0.008636  -0.001214   0.000635   0.000085
    18  H   -0.004041   0.002902   0.001255   0.001753  -0.001355   0.000278
    19  H   -0.001273   0.002206  -0.000474   0.000111   0.000513   0.000032
    20  C    0.011927   0.012735   0.019546  -0.001192   0.001846  -0.000022
    21  C    0.009393   0.009140   0.083503  -0.002149  -0.056058  -0.000354
    22  H   -0.000901  -0.029102  -0.001373  -0.000055  -0.000437  -0.000002
    23  C   -0.006736   0.387410  -0.012297   0.002018  -0.006563  -0.000156
    24  H    0.000779  -0.022700   0.000370   0.000028   0.000971   0.000011
    25  O    0.256283   0.000197   0.000331  -0.028991   0.011146   0.000648
    26  C   -0.159457  -0.090771  -0.150604   0.099270   0.314710  -0.000063
    27  H    0.000705  -0.002002   0.001096  -0.000275  -0.000171  -0.000066
    28  N    0.006628   0.021058  -0.020646  -0.005526   0.079413   0.000658
    29  C    0.167698   0.025706   0.024756  -0.065473  -0.106282  -0.005057
    30  O   -0.003358   0.000937  -0.011362   0.010855  -0.019817  -0.001701
    31  H    0.336271  -0.000143   0.000063  -0.009708   0.005220   0.001823
    32  H   -0.000143   0.526216   0.001548   0.000070  -0.000254   0.000004
    33  O    0.000063   0.001548   7.897810  -0.000098  -0.003311   0.000024
    34  O   -0.009708   0.000070  -0.000098   7.890953  -0.027226   0.326303
    35  Cl   0.005220  -0.000254  -0.003311  -0.027226  18.243073  -0.002532
    36  H    0.001823   0.000004   0.000024   0.326303  -0.002532   0.385829
    37  H   -0.000015  -0.000562   0.307877   0.000011   0.001229   0.000012
    38  H   -0.000117   0.000281   0.323281  -0.000014   0.000817  -0.000026
    39  H    0.000455   0.000007   0.000020   0.308780   0.053059  -0.015272
    40  H    0.000012   0.000002   0.001080  -0.000037  -0.000623  -0.000016
    41  H    0.000050  -0.000072  -0.000540   0.000090  -0.005425   0.000036
    42  O    0.000059   0.000001  -0.003321  -0.000024   0.003507   0.000011
    43  H    0.000004  -0.000002  -0.000161   0.000155   0.000726   0.000016
    44  H    0.005952  -0.002279  -0.000801  -0.002152   0.022686   0.000222
    45  H   -0.000116  -0.000083  -0.001716   0.001998  -0.006287   0.000072
    46  H   -0.000817   0.001550   0.010593  -0.000334   0.002601  -0.000001
              37         38         39         40         41         42
     1  C    0.024878  -0.025484   0.004067  -0.153812   0.657265  -0.006144
     2  C   -0.003346   0.002683   0.002038   0.591096  -0.037304  -0.034556
     3  C    0.001513   0.000425   0.000615  -0.066299  -0.124216   0.072516
     4  H    0.000420   0.000240   0.000025  -0.010856  -0.007253   0.002351
     5  H   -0.000009  -0.000011  -0.000020  -0.014308   0.004328   0.001516
     6  H   -0.000090  -0.000024  -0.000016   0.009432  -0.003349  -0.010234
     7  C   -0.000156  -0.001227  -0.000395  -0.061203   0.051967  -0.046692
     8  H   -0.000068   0.000057  -0.001502  -0.031551   0.001555   0.001161
     9  H   -0.000057  -0.000026  -0.000018   0.012574   0.002395   0.004914
    10  H    0.000066  -0.000016   0.000198   0.001674  -0.005581   0.000640
    11  C   -0.015459   0.027827  -0.005054  -0.031347  -0.180222   0.389851
    12  O    0.003653  -0.000461   0.001146  -0.001252  -0.015242  -0.080982
    13  N    0.019635   0.002183   0.003417  -0.044470  -0.154708   0.012154
    14  H   -0.003397   0.000722   0.000691   0.004373  -0.008149  -0.000040
    15  H    0.000339  -0.000041  -0.005819  -0.007678   0.010235   0.000183
    16  Cu  -0.015644  -0.007976   0.003951   0.043950   0.055405  -0.080677
    17  H   -0.003127  -0.001766   0.000091   0.000095   0.003966  -0.000147
    18  H    0.000947  -0.000422   0.000070  -0.000018  -0.000371  -0.000044
    19  H   -0.000014   0.000123  -0.000251   0.000003   0.000034   0.000001
    20  C   -0.001364  -0.000211  -0.002232  -0.000005  -0.000017  -0.000008
    21  C   -0.007709   0.011048   0.005099   0.001042   0.002392   0.000598
    22  H    0.000365   0.000022   0.000169  -0.000029  -0.000120  -0.000001
    23  C    0.000593   0.000220  -0.000462  -0.000278  -0.002656  -0.000016
    24  H   -0.001278   0.000300  -0.000344   0.000197   0.001267   0.000004
    25  O    0.000060  -0.000019   0.003098  -0.000026  -0.000087  -0.000009
    26  C    0.019416  -0.008782   0.010283  -0.003745  -0.003214  -0.003178
    27  H   -0.000192   0.000100   0.000154   0.000008   0.000031   0.000002
    28  N    0.005715   0.003523  -0.002732   0.000757  -0.002483   0.001162
    29  C   -0.008697  -0.004802  -0.020723   0.004032   0.003549   0.001986
    30  O   -0.001784   0.002069   0.000068   0.000380  -0.000170   0.000172
    31  H   -0.000015  -0.000117   0.000455   0.000012   0.000050   0.000059
    32  H   -0.000562   0.000281   0.000007   0.000002  -0.000072   0.000001
    33  O    0.307877   0.323281   0.000020   0.001080  -0.000540  -0.003321
    34  O    0.000011  -0.000014   0.308780  -0.000037   0.000090  -0.000024
    35  Cl   0.001229   0.000817   0.053059  -0.000623  -0.005425   0.003507
    36  H    0.000012  -0.000026  -0.015272  -0.000016   0.000036   0.000011
    37  H    0.396339  -0.029501  -0.000007  -0.000338  -0.004227   0.000503
    38  H   -0.029501   0.382469   0.000247  -0.000116  -0.000991  -0.000492
    39  H   -0.000007   0.000247   0.426874   0.000198  -0.000463  -0.000135
    40  H   -0.000338  -0.000116   0.000198   0.534195  -0.000209   0.001179
    41  H   -0.004227  -0.000991  -0.000463  -0.000209   0.445275  -0.026520
    42  O    0.000503  -0.000492  -0.000135   0.001179  -0.026520   7.714393
    43  H   -0.000104   0.000631  -0.000304  -0.000883   0.008114   0.247872
    44  H   -0.000513  -0.000128   0.001030   0.000031   0.000320  -0.000026
    45  H    0.001260  -0.000078  -0.002721   0.000088   0.000875   0.000157
    46  H   -0.002750   0.000788   0.000812  -0.000449  -0.002416   0.000135
              43         44         45         46
     1  C   -0.085228  -0.011344   0.016302   0.009402
     2  C    0.014444  -0.000194  -0.001135  -0.004927
     3  C   -0.011681  -0.000283   0.000435   0.001608
     4  H    0.000313  -0.000005  -0.000091   0.000390
     5  H   -0.000382  -0.000012   0.000049  -0.000035
     6  H   -0.000706   0.000018   0.000026  -0.000138
     7  C    0.002767  -0.000397   0.000065  -0.002844
     8  H    0.001852  -0.000284   0.001495  -0.001787
     9  H   -0.004028   0.000023   0.000128  -0.000017
    10  H    0.000055  -0.000014  -0.000087   0.000061
    11  C    0.077157  -0.004629   0.004134   0.028642
    12  O   -0.006604  -0.002862   0.004004   0.000488
    13  N    0.003613  -0.002116   0.003864   0.019588
    14  H   -0.001067   0.000192  -0.000652  -0.013609
    15  H    0.000608   0.003576  -0.005241   0.002986
    16  Cu   0.000667  -0.131649   0.133965  -0.054669
    17  H   -0.000076   0.022287  -0.003264  -0.006719
    18  H    0.000004  -0.009161   0.000019   0.002959
    19  H   -0.000002   0.006531  -0.000299  -0.001448
    20  C   -0.000103  -0.022757   0.010124  -0.019043
    21  C    0.000632  -0.446113  -0.029836   0.315011
    22  H    0.000001  -0.000775  -0.000089   0.000614
    23  C    0.000014  -0.082669   0.027250  -0.017887
    24  H    0.000002  -0.001674   0.007659  -0.008913
    25  O   -0.000047  -0.015012  -0.001911   0.001696
    26  C   -0.002763   1.521039  -0.076202  -0.422304
    27  H    0.000001  -0.000931  -0.000054   0.001232
    28  N    0.000048  -0.239648   0.324038   0.386022
    29  C    0.000958  -0.402540  -0.005329   0.052296
    30  O   -0.000004  -0.010578  -0.016399   0.012467
    31  H    0.000004   0.005952  -0.000116  -0.000817
    32  H   -0.000002  -0.002279  -0.000083   0.001550
    33  O   -0.000161  -0.000801  -0.001716   0.010593
    34  O    0.000155  -0.002152   0.001998  -0.000334
    35  Cl   0.000726   0.022686  -0.006287   0.002601
    36  H    0.000016   0.000222   0.000072  -0.000001
    37  H   -0.000104  -0.000513   0.001260  -0.002750
    38  H    0.000631  -0.000128  -0.000078   0.000788
    39  H   -0.000304   0.001030  -0.002721   0.000812
    40  H   -0.000883   0.000031   0.000088  -0.000449
    41  H    0.008114   0.000320   0.000875  -0.002416
    42  O    0.247872  -0.000026   0.000157   0.000135
    43  H    0.385537  -0.000074   0.000038   0.000267
    44  H   -0.000074   0.493155  -0.015556  -0.005770
    45  H    0.000038  -0.015556   0.366701  -0.054357
    46  H    0.000267  -0.005770  -0.054357   0.495399
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.050773  -0.045079   0.022583   0.001118  -0.000577  -0.000080
     2  C   -0.045079   0.028136  -0.009553  -0.001573   0.000750   0.001612
     3  C    0.022583  -0.009553  -0.000782   0.000975  -0.000346  -0.001406
     4  H    0.001118  -0.001573   0.000975   0.000002  -0.000089   0.000067
     5  H   -0.000577   0.000750  -0.000346  -0.000089   0.000241   0.000082
     6  H   -0.000080   0.001612  -0.001406   0.000067   0.000082  -0.000275
     7  C   -0.005229  -0.003937   0.007102   0.000012  -0.000448   0.000285
     8  H    0.002863  -0.001202  -0.000194   0.000056  -0.000009  -0.000091
     9  H   -0.000321  -0.000456   0.000776   0.000000  -0.000010   0.000071
    10  H   -0.000311   0.000364  -0.000317  -0.000021  -0.000010  -0.000007
    11  C    0.033304   0.018285  -0.017680  -0.000218   0.000554  -0.000707
    12  O    0.027214  -0.006571   0.001222   0.000062  -0.000018  -0.000087
    13  N   -0.007979   0.003101  -0.006265  -0.000040   0.000032  -0.000228
    14  H   -0.002136   0.000198   0.000354  -0.000009  -0.000011   0.000008
    15  H   -0.002871   0.000379   0.000215  -0.000055   0.000006   0.000045
    16  Cu  -0.083786   0.017728   0.002790  -0.000219  -0.000035   0.000652
    17  H   -0.000106   0.000020   0.000003   0.000000   0.000000   0.000000
    18  H   -0.000097   0.000006  -0.000003   0.000000   0.000000   0.000000
    19  H    0.000014   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000552   0.000035  -0.000006   0.000000   0.000000   0.000000
    21  C   -0.001458  -0.000050   0.000060  -0.000006  -0.000001   0.000012
    22  H    0.000012  -0.000001  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000590  -0.000023  -0.000001   0.000001   0.000000  -0.000001
    24  H   -0.000129   0.000009   0.000011   0.000001   0.000000   0.000000
    25  O   -0.000096   0.000002  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.003306   0.000838  -0.000350   0.000000   0.000006  -0.000030
    27  H   -0.000017   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.003804  -0.000696   0.000441  -0.000018  -0.000006   0.000033
    29  C   -0.001386  -0.000012   0.000230   0.000005  -0.000002   0.000010
    30  O   -0.007987   0.000750  -0.000080  -0.000004   0.000000   0.000007
    31  H    0.000043  -0.000005   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000003   0.000001  -0.000001   0.000000   0.000000   0.000000
    33  O    0.000445  -0.000156  -0.000018   0.000004   0.000000  -0.000010
    34  O    0.000185  -0.000017   0.000001   0.000000   0.000000   0.000000
    35  Cl   0.007888  -0.001767  -0.000207   0.000003   0.000003  -0.000031
    36  H   -0.000040   0.000003   0.000000   0.000000   0.000000   0.000000
    37  H    0.001134  -0.000031  -0.000031   0.000001   0.000000  -0.000002
    38  H    0.000200  -0.000078   0.000043   0.000005   0.000000  -0.000002
    39  H   -0.000143   0.000019  -0.000005   0.000000   0.000000   0.000000
    40  H   -0.004943   0.003543  -0.000604  -0.000039   0.000071   0.000034
    41  H   -0.005470   0.000632   0.001065  -0.000063   0.000006   0.000159
    42  O    0.004488  -0.002399   0.000622   0.000015  -0.000021  -0.000045
    43  H    0.001549   0.000074  -0.000130  -0.000005   0.000010   0.000012
    44  H   -0.000142   0.000022  -0.000006   0.000000   0.000000  -0.000001
    45  H    0.002653  -0.000301   0.000030   0.000007   0.000000  -0.000005
    46  H   -0.000315   0.000014  -0.000098  -0.000006   0.000001   0.000002
               7          8          9         10         11         12
     1  C   -0.005229   0.002863  -0.000321  -0.000311   0.033304   0.027214
     2  C   -0.003937  -0.001202  -0.000456   0.000364   0.018285  -0.006571
     3  C    0.007102  -0.000194   0.000776  -0.000317  -0.017680   0.001222
     4  H    0.000012   0.000056   0.000000  -0.000021  -0.000218   0.000062
     5  H   -0.000448  -0.000009  -0.000010  -0.000010   0.000554  -0.000018
     6  H    0.000285  -0.000091   0.000071  -0.000007  -0.000707  -0.000087
     7  C   -0.006614   0.001288  -0.000279  -0.000207   0.013482   0.000082
     8  H    0.001288  -0.000384   0.000079   0.000125  -0.002692   0.000253
     9  H   -0.000279   0.000079  -0.000157   0.000056   0.000764   0.000177
    10  H   -0.000207   0.000125   0.000056  -0.000193   0.000436  -0.000066
    11  C    0.013482  -0.002692   0.000764   0.000436  -0.086387  -0.005197
    12  O    0.000082   0.000253   0.000177  -0.000066  -0.005197   0.084025
    13  N    0.008668  -0.000745   0.000303   0.000001  -0.036894  -0.018445
    14  H   -0.000750   0.000085  -0.000019  -0.000013   0.003584  -0.000314
    15  H   -0.001330   0.000266   0.000013  -0.000124   0.005843  -0.000790
    16  Cu  -0.010088  -0.000183  -0.000994   0.000305   0.074542  -0.044978
    17  H   -0.000008  -0.000004   0.000000   0.000000   0.000184  -0.000042
    18  H   -0.000001   0.000001   0.000000   0.000000   0.000034  -0.000096
    19  H    0.000000   0.000000   0.000000   0.000000  -0.000012   0.000007
    20  C   -0.000003  -0.000002   0.000000   0.000000   0.000189  -0.000318
    21  C   -0.000052   0.000044  -0.000016   0.000002   0.001195   0.000576
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000029   0.000001
    23  C    0.000018  -0.000007   0.000001   0.000001  -0.000444   0.000091
    24  H   -0.000016   0.000000  -0.000001   0.000000   0.000286  -0.000003
    25  O    0.000002  -0.000001   0.000000   0.000000  -0.000029  -0.000134
    26  C    0.000095  -0.000168   0.000055  -0.000016  -0.001062  -0.005651
    27  H    0.000000   0.000000   0.000000   0.000000   0.000019  -0.000001
    28  N   -0.000977   0.000358  -0.000020  -0.000032   0.006291   0.003943
    29  C   -0.000359   0.000075  -0.000049   0.000011   0.005350   0.003285
    30  O    0.000021  -0.000047  -0.000032   0.000008   0.001723  -0.011249
    31  H   -0.000001   0.000001   0.000000   0.000000  -0.000013   0.000040
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000025  -0.000003
    33  O    0.000003   0.000035   0.000001  -0.000002  -0.000802   0.000767
    34  O    0.000010  -0.000005   0.000000   0.000001  -0.000165   0.000142
    35  Cl   0.000808   0.000195   0.000097  -0.000053  -0.006223   0.001812
    36  H   -0.000005   0.000004   0.000000   0.000000   0.000056  -0.000017
    37  H    0.000045   0.000001   0.000003  -0.000001  -0.001151   0.000227
    38  H   -0.000009  -0.000002   0.000000   0.000001   0.000465   0.000171
    39  H    0.000002  -0.000005   0.000001   0.000000   0.000106  -0.000187
    40  H   -0.001185  -0.000090  -0.000105   0.000068   0.002909  -0.000283
    41  H   -0.001102  -0.000053  -0.000098   0.000058   0.006434  -0.000468
    42  O   -0.000020   0.000088   0.000050  -0.000029  -0.001989   0.001235
    43  H    0.000247  -0.000031   0.000001   0.000018  -0.002159   0.000397
    44  H   -0.000013   0.000000   0.000002  -0.000001   0.000218  -0.000138
    45  H    0.000187  -0.000051   0.000002   0.000009  -0.001822   0.000627
    46  H    0.000145   0.000002   0.000003   0.000000  -0.001436  -0.000206
              13         14         15         16         17         18
     1  C   -0.007979  -0.002136  -0.002871  -0.083786  -0.000106  -0.000097
     2  C    0.003101   0.000198   0.000379   0.017728   0.000020   0.000006
     3  C   -0.006265   0.000354   0.000215   0.002790   0.000003  -0.000003
     4  H   -0.000040  -0.000009  -0.000055  -0.000219   0.000000   0.000000
     5  H    0.000032  -0.000011   0.000006  -0.000035   0.000000   0.000000
     6  H   -0.000228   0.000008   0.000045   0.000652   0.000000   0.000000
     7  C    0.008668  -0.000750  -0.001330  -0.010088  -0.000008  -0.000001
     8  H   -0.000745   0.000085   0.000266  -0.000183  -0.000004   0.000001
     9  H    0.000303  -0.000019   0.000013  -0.000994   0.000000   0.000000
    10  H    0.000001  -0.000013  -0.000124   0.000305   0.000000   0.000000
    11  C   -0.036894   0.003584   0.005843   0.074542   0.000184   0.000034
    12  O   -0.018445  -0.000314  -0.000790  -0.044978  -0.000042  -0.000096
    13  N    0.082418   0.004772   0.002908   0.045781   0.000232  -0.000050
    14  H    0.004772  -0.003404  -0.000286  -0.003991  -0.000010   0.000001
    15  H    0.002908  -0.000286  -0.003228  -0.002272   0.000011  -0.000005
    16  Cu   0.045781  -0.003991  -0.002272   0.830154  -0.000522  -0.001033
    17  H    0.000232  -0.000010   0.000011  -0.000522  -0.000131   0.000097
    18  H   -0.000050   0.000001  -0.000005  -0.001033   0.000097  -0.000364
    19  H    0.000008   0.000000   0.000004   0.000155  -0.000024   0.000200
    20  C    0.000233   0.000005   0.000036  -0.002473   0.000039   0.001157
    21  C    0.001252   0.000138  -0.000255   0.022317   0.000140  -0.000398
    22  H   -0.000093   0.000007  -0.000003  -0.000160   0.000043  -0.000114
    23  C   -0.000538   0.000050   0.000051  -0.001100  -0.000335   0.000102
    24  H    0.000733  -0.000088  -0.000010   0.000075  -0.000073   0.000135
    25  O   -0.000077   0.000007   0.000008  -0.002261   0.000016   0.000113
    26  C    0.000284  -0.000181   0.000806  -0.050647   0.000228  -0.001227
    27  H    0.000019   0.000000  -0.000001   0.000150  -0.000014   0.000087
    28  N    0.000870  -0.001109  -0.002401  -0.004755  -0.000013  -0.000103
    29  C    0.007311  -0.000475  -0.000672   0.028924  -0.000069   0.001010
    30  O    0.003105   0.000159   0.000373  -0.027844  -0.000047   0.000497
    31  H    0.000010  -0.000001  -0.000002   0.000295  -0.000008   0.000061
    32  H   -0.000033   0.000007   0.000004  -0.000088  -0.000018   0.000045
    33  O    0.000010  -0.000203  -0.000087   0.004257   0.000166  -0.000002
    34  O   -0.000042   0.000000   0.000003   0.000350   0.000000  -0.000011
    35  Cl  -0.008268   0.000151   0.000229   0.013395   0.000106  -0.000031
    36  H    0.000004   0.000000  -0.000004  -0.000096   0.000002  -0.000006
    37  H   -0.001209   0.000127   0.000008   0.000291   0.000008  -0.000036
    38  H    0.000297  -0.000030   0.000002  -0.001004  -0.000034   0.000018
    39  H    0.000029   0.000003  -0.000002  -0.000488  -0.000007   0.000008
    40  H    0.001376  -0.000211   0.000055  -0.000769   0.000001   0.000002
    41  H    0.004124  -0.000282  -0.000030  -0.004601  -0.000010   0.000012
    42  O   -0.000512  -0.000057  -0.000159  -0.003962  -0.000003  -0.000002
    43  H   -0.000413   0.000033   0.000064   0.000504   0.000002   0.000001
    44  H    0.000275  -0.000037  -0.000029  -0.000687   0.000020  -0.000089
    45  H   -0.003076   0.000202   0.000356  -0.003167  -0.000005  -0.000013
    46  H   -0.002569   0.000376   0.000240   0.002252   0.000102  -0.000029
              19         20         21         22         23         24
     1  C    0.000014  -0.000552  -0.001458   0.000012   0.000590  -0.000129
     2  C    0.000000   0.000035  -0.000050  -0.000001  -0.000023   0.000009
     3  C    0.000000  -0.000006   0.000060  -0.000001  -0.000001   0.000011
     4  H    0.000000   0.000000  -0.000006   0.000000   0.000001   0.000001
     5  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000012   0.000000  -0.000001   0.000000
     7  C    0.000000  -0.000003  -0.000052   0.000001   0.000018  -0.000016
     8  H    0.000000  -0.000002   0.000044   0.000000  -0.000007   0.000000
     9  H    0.000000   0.000000  -0.000016   0.000000   0.000001  -0.000001
    10  H    0.000000   0.000000   0.000002   0.000000   0.000001   0.000000
    11  C   -0.000012   0.000189   0.001195  -0.000029  -0.000444   0.000286
    12  O    0.000007  -0.000318   0.000576   0.000001   0.000091  -0.000003
    13  N    0.000008   0.000233   0.001252  -0.000093  -0.000538   0.000733
    14  H    0.000000   0.000005   0.000138   0.000007   0.000050  -0.000088
    15  H    0.000004   0.000036  -0.000255  -0.000003   0.000051  -0.000010
    16  Cu   0.000155  -0.002473   0.022317  -0.000160  -0.001100   0.000075
    17  H   -0.000024   0.000039   0.000140   0.000043  -0.000335  -0.000073
    18  H    0.000200   0.001157  -0.000398  -0.000114   0.000102   0.000135
    19  H   -0.000159  -0.000203  -0.000290   0.000086  -0.000196  -0.000067
    20  C   -0.000203   0.005184  -0.004378   0.000112  -0.000942   0.000008
    21  C   -0.000290  -0.004378  -0.056803   0.000014   0.008991  -0.000292
    22  H    0.000086   0.000112   0.000014  -0.000255   0.000326   0.000341
    23  C   -0.000196  -0.000942   0.008991   0.000326  -0.002346  -0.000118
    24  H   -0.000067   0.000008  -0.000292   0.000341  -0.000118  -0.000964
    25  O   -0.000031   0.001105  -0.001486  -0.000004   0.000004   0.000030
    26  C    0.000995   0.005286   0.093505  -0.001039  -0.012247   0.001623
    27  H   -0.000056   0.000023  -0.000621   0.000050  -0.000045  -0.000063
    28  N   -0.000103  -0.002728  -0.022917   0.000247   0.005114  -0.000932
    29  C   -0.000344  -0.005602  -0.028377   0.000608   0.003906  -0.001550
    30  O   -0.000072   0.002563  -0.004290   0.000003  -0.000489   0.000012
    31  H   -0.000018  -0.000073  -0.000038   0.000009   0.000021  -0.000011
    32  H   -0.000018   0.000581  -0.001461  -0.000018  -0.000048   0.000091
    33  O    0.000000   0.000086  -0.001264   0.000011   0.000206  -0.000074
    34  O   -0.000001  -0.000039   0.000003  -0.000001   0.000001   0.000001
    35  Cl   0.000010  -0.000006  -0.001247  -0.000020   0.000096   0.000085
    36  H    0.000002   0.000008  -0.000024   0.000000   0.000004   0.000000
    37  H    0.000005  -0.000034   0.000079  -0.000019   0.000012   0.000115
    38  H   -0.000003  -0.000079   0.000113   0.000006  -0.000001  -0.000034
    39  H    0.000001   0.000067  -0.000087   0.000000  -0.000016   0.000000
    40  H    0.000000   0.000002  -0.000013   0.000001  -0.000004  -0.000010
    41  H   -0.000002   0.000003  -0.000185   0.000005  -0.000004  -0.000040
    42  O    0.000000  -0.000004  -0.000001   0.000000   0.000002  -0.000001
    43  H    0.000000   0.000002  -0.000032   0.000000  -0.000001   0.000002
    44  H    0.000090  -0.000754   0.004368   0.000017  -0.000122  -0.000031
    45  H   -0.000033  -0.000591   0.002260   0.000004  -0.000329   0.000143
    46  H    0.000017   0.000782  -0.002832  -0.000173  -0.000311   0.000716
              25         26         27         28         29         30
     1  C   -0.000096  -0.003306  -0.000017   0.003804  -0.001386  -0.007987
     2  C    0.000002   0.000838   0.000000  -0.000696  -0.000012   0.000750
     3  C   -0.000001  -0.000350   0.000000   0.000441   0.000230  -0.000080
     4  H    0.000000   0.000000   0.000000  -0.000018   0.000005  -0.000004
     5  H    0.000000   0.000006   0.000000  -0.000006  -0.000002   0.000000
     6  H    0.000000  -0.000030   0.000000   0.000033   0.000010   0.000007
     7  C    0.000002   0.000095   0.000000  -0.000977  -0.000359   0.000021
     8  H   -0.000001  -0.000168   0.000000   0.000358   0.000075  -0.000047
     9  H    0.000000   0.000055   0.000000  -0.000020  -0.000049  -0.000032
    10  H    0.000000  -0.000016   0.000000  -0.000032   0.000011   0.000008
    11  C   -0.000029  -0.001062   0.000019   0.006291   0.005350   0.001723
    12  O   -0.000134  -0.005651  -0.000001   0.003943   0.003285  -0.011249
    13  N   -0.000077   0.000284   0.000019   0.000870   0.007311   0.003105
    14  H    0.000007  -0.000181   0.000000  -0.001109  -0.000475   0.000159
    15  H    0.000008   0.000806  -0.000001  -0.002401  -0.000672   0.000373
    16  Cu  -0.002261  -0.050647   0.000150  -0.004755   0.028924  -0.027844
    17  H    0.000016   0.000228  -0.000014  -0.000013  -0.000069  -0.000047
    18  H    0.000113  -0.001227   0.000087  -0.000103   0.001010   0.000497
    19  H   -0.000031   0.000995  -0.000056  -0.000103  -0.000344  -0.000072
    20  C    0.001105   0.005286   0.000023  -0.002728  -0.005602   0.002563
    21  C   -0.001486   0.093505  -0.000621  -0.022917  -0.028377  -0.004290
    22  H   -0.000004  -0.001039   0.000050   0.000247   0.000608   0.000003
    23  C    0.000004  -0.012247  -0.000045   0.005114   0.003906  -0.000489
    24  H    0.000030   0.001623  -0.000063  -0.000932  -0.001550   0.000012
    25  O    0.004555   0.001474   0.000011  -0.000791  -0.001385   0.001405
    26  C    0.001474  -0.162494   0.001227   0.021641   0.068457   0.018910
    27  H    0.000011   0.001227  -0.000066  -0.000148  -0.000588   0.000018
    28  N   -0.000791   0.021641  -0.000148   0.105449  -0.015813  -0.022787
    29  C   -0.001385   0.068457  -0.000588  -0.015813  -0.048828  -0.007160
    30  O    0.001405   0.018910   0.000018  -0.022787  -0.007160   0.088058
    31  H    0.000215   0.000715  -0.000005   0.000044  -0.001150  -0.000046
    32  H    0.000003   0.001266  -0.000011  -0.000210  -0.000158   0.000027
    33  O    0.000000   0.002776  -0.000005  -0.000480  -0.001055   0.000297
    34  O   -0.000131  -0.000425   0.000000   0.000123   0.000434  -0.000437
    35  Cl  -0.000156   0.003006  -0.000002   0.000890   0.000673  -0.002220
    36  H    0.000013   0.000144   0.000000  -0.000018  -0.000027   0.000055
    37  H   -0.000008  -0.000504   0.000007   0.000546   0.000640  -0.000174
    38  H   -0.000004  -0.000128  -0.000004   0.000085  -0.000287  -0.000199
    39  H    0.000067   0.000439   0.000001  -0.000270  -0.000229   0.000506
    40  H    0.000001   0.000147   0.000000  -0.000095  -0.000098   0.000029
    41  H    0.000003   0.000652  -0.000002  -0.000484  -0.000469   0.000032
    42  O   -0.000001  -0.000110   0.000000   0.000003   0.000047  -0.000141
    43  H   -0.000003   0.000083   0.000000   0.000040   0.000032  -0.000068
    44  H    0.000055  -0.005620   0.000013   0.000873   0.001543   0.000179
    45  H   -0.000097  -0.005249   0.000005   0.006812   0.003461  -0.001565
    46  H   -0.000057   0.006433   0.000025  -0.003365   0.001101   0.000873
              31         32         33         34         35         36
     1  C    0.000043  -0.000003   0.000445   0.000185   0.007888  -0.000040
     2  C   -0.000005   0.000001  -0.000156  -0.000017  -0.001767   0.000003
     3  C    0.000001  -0.000001  -0.000018   0.000001  -0.000207   0.000000
     4  H    0.000000   0.000000   0.000004   0.000000   0.000003   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
     6  H    0.000000   0.000000  -0.000010   0.000000  -0.000031   0.000000
     7  C   -0.000001   0.000001   0.000003   0.000010   0.000808  -0.000005
     8  H    0.000001   0.000000   0.000035  -0.000005   0.000195   0.000004
     9  H    0.000000   0.000000   0.000001   0.000000   0.000097   0.000000
    10  H    0.000000   0.000000  -0.000002   0.000001  -0.000053   0.000000
    11  C   -0.000013  -0.000025  -0.000802  -0.000165  -0.006223   0.000056
    12  O    0.000040  -0.000003   0.000767   0.000142   0.001812  -0.000017
    13  N    0.000010  -0.000033   0.000010  -0.000042  -0.008268   0.000004
    14  H   -0.000001   0.000007  -0.000203   0.000000   0.000151   0.000000
    15  H   -0.000002   0.000004  -0.000087   0.000003   0.000229  -0.000004
    16  Cu   0.000295  -0.000088   0.004257   0.000350   0.013395  -0.000096
    17  H   -0.000008  -0.000018   0.000166   0.000000   0.000106   0.000002
    18  H    0.000061   0.000045  -0.000002  -0.000011  -0.000031  -0.000006
    19  H   -0.000018  -0.000018   0.000000  -0.000001   0.000010   0.000002
    20  C   -0.000073   0.000581   0.000086  -0.000039  -0.000006   0.000008
    21  C   -0.000038  -0.001461  -0.001264   0.000003  -0.001247  -0.000024
    22  H    0.000009  -0.000018   0.000011  -0.000001  -0.000020   0.000000
    23  C    0.000021  -0.000048   0.000206   0.000001   0.000096   0.000004
    24  H   -0.000011   0.000091  -0.000074   0.000001   0.000085   0.000000
    25  O    0.000215   0.000003   0.000000  -0.000131  -0.000156   0.000013
    26  C    0.000715   0.001266   0.002776  -0.000425   0.003006   0.000144
    27  H   -0.000005  -0.000011  -0.000005   0.000000  -0.000002   0.000000
    28  N    0.000044  -0.000210  -0.000480   0.000123   0.000890  -0.000018
    29  C   -0.001150  -0.000158  -0.001055   0.000434   0.000673  -0.000027
    30  O   -0.000046   0.000027   0.000297  -0.000437  -0.002220   0.000055
    31  H   -0.000295   0.000001  -0.000008   0.000083  -0.000046  -0.000010
    32  H    0.000001   0.000237   0.000016   0.000000  -0.000005   0.000000
    33  O   -0.000008   0.000016  -0.004926   0.000001  -0.000237  -0.000004
    34  O    0.000083   0.000000   0.000001   0.000107   0.000054   0.000003
    35  Cl  -0.000046  -0.000005  -0.000237   0.000054  -0.008746  -0.000036
    36  H   -0.000010   0.000000  -0.000004   0.000003  -0.000036  -0.000035
    37  H    0.000002  -0.000014   0.000385   0.000000  -0.000041   0.000000
    38  H   -0.000001  -0.000001   0.000316   0.000001   0.000043   0.000000
    39  H    0.000030   0.000000   0.000023  -0.000157   0.000108   0.000025
    40  H   -0.000001   0.000000  -0.000013  -0.000001   0.000050   0.000000
    41  H   -0.000002   0.000001   0.000131  -0.000001   0.000311   0.000001
    42  O    0.000001   0.000000   0.000082   0.000003   0.000099  -0.000001
    43  H   -0.000001   0.000000  -0.000016  -0.000004  -0.000037   0.000002
    44  H   -0.000040   0.000041  -0.000008   0.000021   0.000159  -0.000001
    45  H    0.000008  -0.000054   0.000065   0.000011  -0.000062   0.000004
    46  H    0.000011  -0.000026   0.000008  -0.000009  -0.000656  -0.000001
              37         38         39         40         41         42
     1  C    0.001134   0.000200  -0.000143  -0.004943  -0.005470   0.004488
     2  C   -0.000031  -0.000078   0.000019   0.003543   0.000632  -0.002399
     3  C   -0.000031   0.000043  -0.000005  -0.000604   0.001065   0.000622
     4  H    0.000001   0.000005   0.000000  -0.000039  -0.000063   0.000015
     5  H    0.000000   0.000000   0.000000   0.000071   0.000006  -0.000021
     6  H   -0.000002  -0.000002   0.000000   0.000034   0.000159  -0.000045
     7  C    0.000045  -0.000009   0.000002  -0.001185  -0.001102  -0.000020
     8  H    0.000001  -0.000002  -0.000005  -0.000090  -0.000053   0.000088
     9  H    0.000003   0.000000   0.000001  -0.000105  -0.000098   0.000050
    10  H   -0.000001   0.000001   0.000000   0.000068   0.000058  -0.000029
    11  C   -0.001151   0.000465   0.000106   0.002909   0.006434  -0.001989
    12  O    0.000227   0.000171  -0.000187  -0.000283  -0.000468   0.001235
    13  N   -0.001209   0.000297   0.000029   0.001376   0.004124  -0.000512
    14  H    0.000127  -0.000030   0.000003  -0.000211  -0.000282  -0.000057
    15  H    0.000008   0.000002  -0.000002   0.000055  -0.000030  -0.000159
    16  Cu   0.000291  -0.001004  -0.000488  -0.000769  -0.004601  -0.003962
    17  H    0.000008  -0.000034  -0.000007   0.000001  -0.000010  -0.000003
    18  H   -0.000036   0.000018   0.000008   0.000002   0.000012  -0.000002
    19  H    0.000005  -0.000003   0.000001   0.000000  -0.000002   0.000000
    20  C   -0.000034  -0.000079   0.000067   0.000002   0.000003  -0.000004
    21  C    0.000079   0.000113  -0.000087  -0.000013  -0.000185  -0.000001
    22  H   -0.000019   0.000006   0.000000   0.000001   0.000005   0.000000
    23  C    0.000012  -0.000001  -0.000016  -0.000004  -0.000004   0.000002
    24  H    0.000115  -0.000034   0.000000  -0.000010  -0.000040  -0.000001
    25  O   -0.000008  -0.000004   0.000067   0.000001   0.000003  -0.000001
    26  C   -0.000504  -0.000128   0.000439   0.000147   0.000652  -0.000110
    27  H    0.000007  -0.000004   0.000001   0.000000  -0.000002   0.000000
    28  N    0.000546   0.000085  -0.000270  -0.000095  -0.000484   0.000003
    29  C    0.000640  -0.000287  -0.000229  -0.000098  -0.000469   0.000047
    30  O   -0.000174  -0.000199   0.000506   0.000029   0.000032  -0.000141
    31  H    0.000002  -0.000001   0.000030  -0.000001  -0.000002   0.000001
    32  H   -0.000014  -0.000001   0.000000   0.000000   0.000001   0.000000
    33  O    0.000385   0.000316   0.000023  -0.000013   0.000131   0.000082
    34  O    0.000000   0.000001  -0.000157  -0.000001  -0.000001   0.000003
    35  Cl  -0.000041   0.000043   0.000108   0.000050   0.000311   0.000099
    36  H    0.000000   0.000000   0.000025   0.000000   0.000001  -0.000001
    37  H   -0.000497   0.000145  -0.000001   0.000012   0.000070   0.000017
    38  H    0.000145  -0.000304  -0.000001  -0.000011  -0.000088   0.000013
    39  H   -0.000001  -0.000001   0.000064   0.000003   0.000003  -0.000004
    40  H    0.000012  -0.000011   0.000003   0.000157  -0.000071  -0.000085
    41  H    0.000070  -0.000088   0.000003  -0.000071  -0.000901  -0.000253
    42  O    0.000017   0.000013  -0.000004  -0.000085  -0.000253   0.003315
    43  H   -0.000013   0.000014   0.000001   0.000023   0.000060   0.000293
    44  H    0.000009  -0.000006  -0.000001   0.000003   0.000009  -0.000003
    45  H    0.000010   0.000011  -0.000015  -0.000041  -0.000023   0.000023
    46  H   -0.000278   0.000075   0.000011   0.000071   0.000185   0.000004
              43         44         45         46
     1  C    0.001549  -0.000142   0.002653  -0.000315
     2  C    0.000074   0.000022  -0.000301   0.000014
     3  C   -0.000130  -0.000006   0.000030  -0.000098
     4  H   -0.000005   0.000000   0.000007  -0.000006
     5  H    0.000010   0.000000   0.000000   0.000001
     6  H    0.000012  -0.000001  -0.000005   0.000002
     7  C    0.000247  -0.000013   0.000187   0.000145
     8  H   -0.000031   0.000000  -0.000051   0.000002
     9  H    0.000001   0.000002   0.000002   0.000003
    10  H    0.000018  -0.000001   0.000009   0.000000
    11  C   -0.002159   0.000218  -0.001822  -0.001436
    12  O    0.000397  -0.000138   0.000627  -0.000206
    13  N   -0.000413   0.000275  -0.003076  -0.002569
    14  H    0.000033  -0.000037   0.000202   0.000376
    15  H    0.000064  -0.000029   0.000356   0.000240
    16  Cu   0.000504  -0.000687  -0.003167   0.002252
    17  H    0.000002   0.000020  -0.000005   0.000102
    18  H    0.000001  -0.000089  -0.000013  -0.000029
    19  H    0.000000   0.000090  -0.000033   0.000017
    20  C    0.000002  -0.000754  -0.000591   0.000782
    21  C   -0.000032   0.004368   0.002260  -0.002832
    22  H    0.000000   0.000017   0.000004  -0.000173
    23  C   -0.000001  -0.000122  -0.000329  -0.000311
    24  H    0.000002  -0.000031   0.000143   0.000716
    25  O   -0.000003   0.000055  -0.000097  -0.000057
    26  C    0.000083  -0.005620  -0.005249   0.006433
    27  H    0.000000   0.000013   0.000005   0.000025
    28  N    0.000040   0.000873   0.006812  -0.003365
    29  C    0.000032   0.001543   0.003461   0.001101
    30  O   -0.000068   0.000179  -0.001565   0.000873
    31  H   -0.000001  -0.000040   0.000008   0.000011
    32  H    0.000000   0.000041  -0.000054  -0.000026
    33  O   -0.000016  -0.000008   0.000065   0.000008
    34  O   -0.000004   0.000021   0.000011  -0.000009
    35  Cl  -0.000037   0.000159  -0.000062  -0.000656
    36  H    0.000002  -0.000001   0.000004  -0.000001
    37  H   -0.000013   0.000009   0.000010  -0.000278
    38  H    0.000014  -0.000006   0.000011   0.000075
    39  H    0.000001  -0.000001  -0.000015   0.000011
    40  H    0.000023   0.000003  -0.000041   0.000071
    41  H    0.000060   0.000009  -0.000023   0.000185
    42  O    0.000293  -0.000003   0.000023   0.000004
    43  H   -0.000431   0.000005  -0.000008  -0.000018
    44  H    0.000005   0.000995   0.000162   0.000096
    45  H   -0.000008   0.000162  -0.003887  -0.000686
    46  H   -0.000018   0.000096  -0.000686  -0.002432
 Mulliken charges and spin densities:
               1          2
     1  C   -0.765514  -0.013695
     2  C    0.345769   0.002615
     3  C   -0.749233   0.000441
     4  H    0.146128  -0.000035
     5  H    0.170905   0.000178
     6  H    0.178055   0.000086
     7  C   -0.590335  -0.000129
     8  H    0.092970  -0.000146
     9  H    0.177922  -0.000100
    10  H    0.192804   0.000061
    11  C    0.406297   0.009120
    12  O   -0.174405   0.031094
    13  N    0.327921   0.080684
    14  H    0.325733  -0.003350
    15  H    0.267037  -0.002687
    16  Cu  -0.235931   0.792714
    17  H    0.229684  -0.000062
    18  H    0.189912  -0.000123
    19  H    0.181763  -0.000035
    20  C   -0.752040  -0.001278
    21  C    0.425144   0.006196
    22  H    0.167777  -0.000025
    23  C   -0.571480  -0.000080
    24  H    0.139631  -0.000089
    25  O   -0.164082   0.002337
    26  C   -0.937152  -0.019359
    27  H    0.176520   0.000004
    28  N    0.217148   0.076338
    29  C    0.091676   0.010966
    30  O   -0.144972   0.032672
    31  H    0.432733  -0.000186
    32  H    0.174020   0.000128
    33  O   -0.493935   0.000718
    34  O   -0.531571   0.000092
    35  Cl  -0.816682   0.000174
    36  H    0.309502   0.000003
    37  H    0.315582  -0.000142
    38  H    0.322676  -0.000285
    39  H    0.231806  -0.000100
    40  H    0.223154  -0.000115
    41  H    0.336857  -0.000747
    42  O   -0.163782   0.000598
    43  H    0.367722   0.000095
    44  H    0.335882   0.001445
    45  H    0.316755  -0.004031
    46  H    0.273627  -0.001961
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.428656  -0.014442
     2  C    0.568923   0.002500
     3  C   -0.254146   0.000670
     7  C   -0.126639  -0.000315
    11  C    0.406297   0.009120
    12  O   -0.174405   0.031094
    13  N    0.920691   0.074647
    16  Cu  -0.235931   0.792714
    20  C   -0.203845  -0.001432
    21  C    0.654829   0.006134
    23  C   -0.090051  -0.000066
    25  O    0.268651   0.002151
    26  C   -0.601270  -0.017913
    28  N    0.807530   0.070346
    29  C    0.091676   0.010966
    30  O   -0.144972   0.032672
    33  O    0.144323   0.000291
    34  O    0.009737  -0.000005
    35  Cl  -0.816682   0.000174
    42  O    0.203940   0.000693
 APT charges:
               1
     1  C    0.229771
     2  C    0.189014
     3  C    0.050047
     4  H   -0.024077
     5  H   -0.020179
     6  H    0.010936
     7  C    0.018780
     8  H   -0.016902
     9  H   -0.007104
    10  H   -0.005587
    11  C    1.604990
    12  O   -1.200059
    13  N   -0.710105
    14  H    0.240012
    15  H    0.270948
    16  Cu   1.961255
    17  H   -0.043417
    18  H   -0.017240
    19  H   -0.010999
    20  C    0.052174
    21  C    0.189403
    22  H   -0.014071
    23  C    0.049371
    24  H   -0.028197
    25  O   -1.115939
    26  C    0.216979
    27  H   -0.010538
    28  N   -0.712066
    29  C    1.616019
    30  O   -1.215010
    31  H    0.677169
    32  H   -0.016449
    33  O   -0.791421
    34  O   -0.887473
    35  Cl  -1.068090
    36  H    0.360987
    37  H    0.363675
    38  H    0.365129
    39  H    0.503306
    40  H   -0.054257
    41  H    0.032959
    42  O   -0.963655
    43  H    0.432268
    44  H   -0.004252
    45  H    0.251760
    46  H    0.250139
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262730
     2  C    0.134757
     3  C    0.016727
     7  C   -0.010813
    11  C    1.604990
    12  O   -1.200059
    13  N   -0.199145
    16  Cu   1.961255
    20  C    0.013397
    21  C    0.145985
    23  C   -0.009345
    25  O   -0.438770
    26  C    0.212727
    28  N   -0.210168
    29  C    1.616019
    30  O   -1.215010
    33  O   -0.062616
    34  O   -0.023181
    35  Cl  -1.068090
    42  O   -0.531387
 Electronic spatial extent (au):  <R**2>=           8041.6066
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.4438    Y=            -14.4888    Z=              3.0339  Tot=             15.0034
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -94.5933   YY=           -124.6629   ZZ=           -115.1270
   XY=             -6.5022   XZ=             -4.0267   YZ=             18.2823
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             16.8677   YY=            -13.2018   ZZ=             -3.6659
   XY=             -6.5022   XZ=             -4.0267   YZ=             18.2823
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -43.3477  YYY=            -87.6767  ZZZ=             59.0663  XYY=              2.8399
  XXY=            -49.1555  XXZ=             -2.9954  XZZ=            -15.9281  YZZ=            -18.4117
  YYZ=             68.1617  XYZ=             -5.7370
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6717.2057 YYYY=          -2071.6538 ZZZZ=           -834.8616 XXXY=            -94.5472
 XXXZ=              3.5529 YYYX=            -11.5848 YYYZ=            169.4635 ZZZX=           -105.1479
 ZZZY=             86.7204 XXYY=          -1538.9353 XXZZ=          -1215.3988 YYZZ=           -465.5920
 XXYZ=             62.8437 YYXZ=             32.8582 ZZXY=              9.0939
 N-N= 2.623482076637D+03 E-N=-1.248244043232D+04  KE= 3.053145763118D+03
  Exact polarizability: 262.139   3.394 232.217  -1.904   5.380 219.517
 Approx polarizability: 218.801   5.749 203.916  -3.787   4.200 200.335
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00228      -2.56629      -0.91572      -0.85602
     2  C(13)              0.00131       1.47099       0.52488       0.49067
     3  C(13)              0.00064       0.71800       0.25620       0.23950
     4  H(1)               0.00000       0.01868       0.00667       0.00623
     5  H(1)               0.00005       0.21852       0.07797       0.07289
     6  H(1)              -0.00001      -0.02461      -0.00878      -0.00821
     7  C(13)             -0.00004      -0.04177      -0.01490      -0.01393
     8  H(1)               0.00000      -0.01941      -0.00693      -0.00648
     9  H(1)               0.00000      -0.02072      -0.00739      -0.00691
    10  H(1)               0.00001       0.05155       0.01839       0.01719
    11  C(13)             -0.00253      -2.84150      -1.01392      -0.94782
    12  O(17)              0.05322     -32.26309     -11.51227     -10.76181
    13  N(14)              0.07081      22.88045       8.16431       7.63210
    14  H(1)              -0.00137      -6.11908      -2.18344      -2.04110
    15  H(1)              -0.00140      -6.24947      -2.22997      -2.08460
    16  Cu(63)            -0.29372    -348.38989    -124.31417    -116.21036
    17  H(1)              -0.00002      -0.07129      -0.02544      -0.02378
    18  H(1)               0.00000      -0.01385      -0.00494      -0.00462
    19  H(1)               0.00000       0.00322       0.00115       0.00107
    20  C(13)              0.00007       0.08271       0.02951       0.02759
    21  C(13)             -0.00012      -0.13643      -0.04868      -0.04551
    22  H(1)              -0.00001      -0.03169      -0.01131      -0.01057
    23  C(13)              0.00020       0.22956       0.08191       0.07657
    24  H(1)               0.00003       0.14915       0.05322       0.04975
    25  O(17)              0.00087      -0.52438      -0.18711      -0.17491
    26  C(13)             -0.00222      -2.49451      -0.89010      -0.83208
    27  H(1)               0.00002       0.07116       0.02539       0.02374
    28  N(14)              0.07193      23.24069       8.29285       7.75226
    29  C(13)             -0.00227      -2.54870      -0.90944      -0.85015
    30  O(17)              0.05417     -32.83817     -11.71747     -10.95363
    31  H(1)              -0.00007      -0.33425      -0.11927      -0.11149
    32  H(1)               0.00004       0.18232       0.06506       0.06081
    33  O(17)             -0.00507       3.07094       1.09579       1.02435
    34  O(17)             -0.00005       0.03133       0.01118       0.01045
    35  Cl(35)            -0.00367      -1.60801      -0.57378      -0.53637
    36  H(1)               0.00000      -0.00155      -0.00055      -0.00052
    37  H(1)              -0.00004      -0.19340      -0.06901      -0.06451
    38  H(1)              -0.00005      -0.21472      -0.07662      -0.07162
    39  H(1)               0.00000       0.00340       0.00121       0.00113
    40  H(1)               0.00020       0.87289       0.31147       0.29116
    41  H(1)              -0.00003      -0.11696      -0.04173      -0.03901
    42  O(17)             -0.00008       0.04575       0.01632       0.01526
    43  H(1)               0.00000       0.00587       0.00209       0.00196
    44  H(1)               0.00078       3.50471       1.25057       1.16904
    45  H(1)              -0.00139      -6.19193      -2.20944      -2.06541
    46  H(1)              -0.00113      -5.05404      -1.80341      -1.68585
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009431     -0.006000     -0.003431
     2   Atom        0.005540     -0.002736     -0.002804
     3   Atom        0.002304     -0.001060     -0.001244
     4   Atom        0.001274     -0.000400     -0.000875
     5   Atom        0.001215     -0.000621     -0.000594
     6   Atom        0.001580     -0.000903     -0.000677
     7   Atom        0.002533     -0.001146     -0.001387
     8   Atom        0.002325     -0.000998     -0.001327
     9   Atom        0.002239     -0.000848     -0.001391
    10   Atom        0.001384     -0.000704     -0.000680
    11   Atom        0.009872     -0.007649     -0.002223
    12   Atom        0.017637     -0.073905      0.056268
    13   Atom        0.096243     -0.068003     -0.028240
    14   Atom       -0.001950      0.004771     -0.002821
    15   Atom        0.002887     -0.007461      0.004574
    16   Atom        2.117488     -2.438804      0.321316
    17   Atom        0.002468      0.000081     -0.002549
    18   Atom        0.002093     -0.001319     -0.000774
    19   Atom        0.001794     -0.000895     -0.000898
    20   Atom        0.002111     -0.001055     -0.001057
    21   Atom        0.003776     -0.001475     -0.002301
    22   Atom        0.001291     -0.000482     -0.000809
    23   Atom        0.001696     -0.000203     -0.001493
    24   Atom        0.000484      0.000764     -0.001248
    25   Atom       -0.002767     -0.002492      0.005259
    26   Atom        0.010570     -0.004849     -0.005721
    27   Atom        0.001111     -0.000477     -0.000634
    28   Atom        0.050873     -0.062426      0.011554
    29   Atom        0.008124     -0.010415      0.002291
    30   Atom        0.053198     -0.014301     -0.038897
    31   Atom        0.001157      0.001257     -0.002414
    32   Atom        0.000661      0.000220     -0.000880
    33   Atom       -0.008037      0.009027     -0.000990
    34   Atom       -0.000835      0.002405     -0.001570
    35   Atom       -0.003774      0.004556     -0.000782
    36   Atom       -0.000939      0.001884     -0.000945
    37   Atom       -0.004046      0.006831     -0.002785
    38   Atom       -0.004369      0.001848      0.002521
    39   Atom       -0.001804      0.004402     -0.002598
    40   Atom        0.002749     -0.001855     -0.000894
    41   Atom        0.003353     -0.000328     -0.003025
    42   Atom        0.010691     -0.006694     -0.003997
    43   Atom        0.001096     -0.002251      0.001155
    44   Atom        0.004587     -0.003008     -0.001578
    45   Atom       -0.003929     -0.010477      0.014406
    46   Atom       -0.003452      0.008656     -0.005203
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003467     -0.003037      0.001661
     2   Atom       -0.000645      0.000427      0.000452
     3   Atom        0.000984     -0.000429     -0.000144
     4   Atom        0.000981     -0.000174     -0.000093
     5   Atom        0.000278      0.000161      0.000015
     6   Atom        0.000285     -0.000513     -0.000002
     7   Atom       -0.001168      0.000941     -0.000277
     8   Atom       -0.002176      0.002011     -0.000905
     9   Atom       -0.001383      0.000062      0.000037
    10   Atom       -0.000593      0.000685     -0.000177
    11   Atom        0.005243     -0.006430      0.006257
    12   Atom       -0.040132     -0.125664      0.034268
    13   Atom        0.055810      0.102442      0.031975
    14   Atom        0.006539      0.007528      0.013751
    15   Atom       -0.001120      0.015814     -0.006458
    16   Atom        0.618277      0.051089      2.785770
    17   Atom       -0.004630      0.001969     -0.001503
    18   Atom       -0.000496      0.001439     -0.000171
    19   Atom       -0.000344      0.000227     -0.000011
    20   Atom       -0.000936      0.000820     -0.000234
    21   Atom       -0.003042      0.000614     -0.000049
    22   Atom       -0.001110     -0.000712      0.000344
    23   Atom       -0.002158     -0.000473      0.000320
    24   Atom       -0.002313     -0.000974      0.001074
    25   Atom        0.008408     -0.007951     -0.008554
    26   Atom        0.000741     -0.001672      0.002125
    27   Atom       -0.000800      0.000564     -0.000225
    28   Atom       -0.051594     -0.111744      0.043157
    29   Atom        0.007576     -0.001025      0.005044
    30   Atom        0.103542      0.091688      0.061764
    31   Atom        0.003137      0.000726      0.000950
    32   Atom       -0.001306     -0.000099      0.000057
    33   Atom       -0.000674      0.000521     -0.009837
    34   Atom        0.001782      0.000363      0.000735
    35   Atom        0.001299     -0.000188     -0.006294
    36   Atom        0.001084      0.000401      0.001210
    37   Atom       -0.000391      0.000148     -0.004100
    38   Atom       -0.000576      0.000534     -0.006830
    39   Atom        0.002124      0.000114      0.000319
    40   Atom        0.001040      0.001879      0.000608
    41   Atom        0.005261     -0.001551     -0.001240
    42   Atom        0.008397     -0.007687      0.000240
    43   Atom       -0.000465     -0.003097      0.000847
    44   Atom        0.000740     -0.002668      0.000135
    45   Atom       -0.002433     -0.011127     -0.003327
    46   Atom       -0.007073     -0.008091      0.010198
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.070    -0.382    -0.357 -0.2510  0.8427 -0.4762
     1 C(13)  Bbb    -0.0027    -0.362    -0.129    -0.121  0.0704  0.5066  0.8593
              Bcc     0.0107     1.432     0.511     0.478  0.9654  0.1822 -0.1865
 
              Baa    -0.0033    -0.441    -0.157    -0.147 -0.0852 -0.6891  0.7196
     2 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104  0.0215  0.7208  0.6928
              Bcc     0.0056     0.753     0.269     0.251  0.9961 -0.0745  0.0466
 
              Baa    -0.0013    -0.180    -0.064    -0.060 -0.1680  0.8443  0.5088
     3 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.2306 -0.4682  0.8530
              Bcc     0.0026     0.352     0.126     0.117  0.9584  0.2606 -0.1160
 
              Baa    -0.0009    -0.476    -0.170    -0.159 -0.0503  0.2811  0.9584
     4 H(1)   Bbb    -0.0008    -0.453    -0.162    -0.151 -0.4217  0.8639 -0.2755
              Bcc     0.0017     0.929     0.332     0.310  0.9053  0.4180 -0.0751
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.1580  0.9745  0.1591
     5 H(1)   Bbb    -0.0006    -0.324    -0.116    -0.108 -0.0609 -0.1704  0.9835
              Bcc     0.0013     0.678     0.242     0.226  0.9856  0.1457  0.0863
 
              Baa    -0.0010    -0.508    -0.181    -0.170 -0.1664  0.9390 -0.3009
     6 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137  0.1637  0.3272  0.9307
              Bcc     0.0017     0.918     0.328     0.306  0.9724  0.1056 -0.2081
 
              Baa    -0.0016    -0.215    -0.077    -0.072 -0.1977  0.0872  0.9764
     7 C(13)  Bbb    -0.0015    -0.199    -0.071    -0.066  0.2849  0.9581 -0.0278
              Bcc     0.0031     0.414     0.148     0.138  0.9379 -0.2727  0.2143
 
              Baa    -0.0022    -1.190    -0.425    -0.397 -0.4867 -0.2437  0.8389
     8 H(1)   Bbb    -0.0020    -1.088    -0.388    -0.363  0.2533  0.8797  0.4024
              Bcc     0.0043     2.278     0.813     0.760  0.8361 -0.4084  0.3664
 
              Baa    -0.0014    -0.769    -0.274    -0.257 -0.2442 -0.6162  0.7487
     9 H(1)   Bbb    -0.0013    -0.708    -0.253    -0.236  0.2608  0.7020  0.6628
              Bcc     0.0028     1.477     0.527     0.493  0.9340 -0.3571  0.0107
 
              Baa    -0.0009    -0.473    -0.169    -0.158 -0.3038 -0.0653  0.9505
    10 H(1)   Bbb    -0.0009    -0.459    -0.164    -0.153  0.2146  0.9673  0.1351
              Bcc     0.0017     0.932     0.333     0.311  0.9282 -0.2450  0.2799
 
              Baa    -0.0144    -1.930    -0.689    -0.644 -0.3143  0.7661 -0.5606
    11 C(13)  Bbb     0.0014     0.189     0.068     0.063  0.1847  0.6286  0.7555
              Bcc     0.0130     1.740     0.621     0.580  0.9312  0.1339 -0.3390
 
              Baa    -0.0959     6.941     2.477     2.315  0.6911  0.5720  0.4418
    12 O(17)  Bbb    -0.0791     5.724     2.042     1.909 -0.3319  0.7942 -0.5091
              Bcc     0.1750   -12.665    -4.519    -4.224 -0.6421  0.2052  0.7387
 
              Baa    -0.0861    -3.323    -1.186    -1.108 -0.3123 -0.4820  0.8186
    13 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094 -0.4410  0.8368  0.3244
              Bcc     0.1712     6.602     2.356     2.202  0.8414  0.2597  0.4739
 
              Baa    -0.0138    -7.348    -2.622    -2.451 -0.2305 -0.5259  0.8187
    14 H(1)   Bbb    -0.0059    -3.149    -1.124    -1.050  0.8809 -0.4702 -0.0540
              Bcc     0.0197    10.497     3.746     3.501  0.4133  0.7088  0.5716
 
              Baa    -0.0143    -7.637    -2.725    -2.547 -0.5606  0.5176  0.6464
    15 H(1)   Bbb    -0.0063    -3.377    -1.205    -1.126  0.5010  0.8335 -0.2330
              Bcc     0.0206    11.014     3.930     3.674  0.6593 -0.1933  0.7266
 
              Baa    -4.2070  -595.638  -212.538  -198.683 -0.0788  0.8495 -0.5217
    16 Cu(63) Bbb     1.7314   245.135    87.470    81.768 -0.6522  0.3518  0.6714
              Bcc     2.4756   350.503   125.068   116.915  0.7539  0.3932  0.5263
 
              Baa    -0.0035    -1.872    -0.668    -0.624  0.6231  0.7801 -0.0569
    17 H(1)   Bbb    -0.0032    -1.713    -0.611    -0.571 -0.1678  0.2044  0.9644
              Bcc     0.0067     3.584     1.279     1.196  0.7639 -0.5914  0.2583
 
              Baa    -0.0014    -0.754    -0.269    -0.251  0.3307  0.7753 -0.5381
    18 H(1)   Bbb    -0.0013    -0.718    -0.256    -0.239 -0.2257  0.6186  0.7526
              Bcc     0.0028     1.471     0.525     0.491  0.9163 -0.1274  0.3796
 
              Baa    -0.0009    -0.506    -0.181    -0.169  0.1483  0.8616 -0.4855
    19 H(1)   Bbb    -0.0009    -0.484    -0.173    -0.161 -0.0104  0.4922  0.8704
              Bcc     0.0019     0.990     0.353     0.330  0.9889 -0.1240  0.0820
 
              Baa    -0.0013    -0.176    -0.063    -0.059  0.2229  0.9606  0.1659
    20 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.2627 -0.1047  0.9592
              Bcc     0.0026     0.345     0.123     0.115  0.9388 -0.2574  0.2290
 
              Baa    -0.0029    -0.395    -0.141    -0.132  0.4142  0.8477 -0.3315
    21 C(13)  Bbb    -0.0023    -0.305    -0.109    -0.102  0.0719  0.3326  0.9403
              Bcc     0.0052     0.700     0.250     0.233  0.9073 -0.4133  0.0768
 
              Baa    -0.0010    -0.549    -0.196    -0.183  0.1966 -0.2042  0.9590
    22 H(1)   Bbb    -0.0010    -0.542    -0.193    -0.181  0.4552  0.8853  0.0952
              Bcc     0.0020     1.091     0.389     0.364  0.8684 -0.4179 -0.2670
 
              Baa    -0.0016    -0.216    -0.077    -0.072  0.5181  0.8350 -0.1855
    23 C(13)  Bbb    -0.0016    -0.209    -0.075    -0.070  0.2020  0.0913  0.9751
              Bcc     0.0032     0.426     0.152     0.142  0.8311 -0.5427 -0.1214
 
              Baa    -0.0017    -0.919    -0.328    -0.307 -0.3181 -0.6094  0.7262
    24 H(1)   Bbb    -0.0017    -0.891    -0.318    -0.297  0.6872  0.3795  0.6195
              Bcc     0.0034     1.811     0.646     0.604 -0.6531  0.6961  0.2981
 
              Baa    -0.0111     0.800     0.285     0.267 -0.6924  0.7203  0.0402
    25 O(17)  Bbb    -0.0061     0.445     0.159     0.148  0.5244  0.4642  0.7138
              Bcc     0.0172    -1.244    -0.444    -0.415 -0.4955 -0.5154  0.6992
 
              Baa    -0.0076    -1.023    -0.365    -0.341  0.0967 -0.6210  0.7778
    26 C(13)  Bbb    -0.0031    -0.420    -0.150    -0.140  0.0334  0.7830  0.6211
              Bcc     0.0108     1.444     0.515     0.482  0.9947  0.0341 -0.0965
 
              Baa    -0.0008    -0.435    -0.155    -0.145  0.4519  0.7682 -0.4535
    27 H(1)   Bbb    -0.0008    -0.423    -0.151    -0.141 -0.0329  0.5223  0.8521
              Bcc     0.0016     0.858     0.306     0.286  0.8915 -0.3701  0.2613
 
              Baa    -0.0824    -3.179    -1.134    -1.060  0.5253  0.8130  0.2512
    28 N(14)  Bbb    -0.0822    -3.169    -1.131    -1.057  0.4297 -0.5083  0.7463
              Bcc     0.1646     6.348     2.265     2.118  0.7345 -0.2841 -0.6163
 
              Baa    -0.0147    -1.966    -0.702    -0.656 -0.3139  0.9046 -0.2883
    29 C(13)  Bbb     0.0038     0.504     0.180     0.168 -0.1892  0.2380  0.9527
              Bcc     0.0109     1.462     0.522     0.488  0.9304  0.3536  0.0965
 
              Baa    -0.0957     6.928     2.472     2.311 -0.5971  0.1636  0.7853
    30 O(17)  Bbb    -0.0876     6.335     2.261     2.113 -0.3361  0.8378 -0.4302
              Bcc     0.1833   -13.263    -4.733    -4.424  0.7283  0.5208  0.4453
 
              Baa    -0.0026    -1.412    -0.504    -0.471  0.0282 -0.2578  0.9658
    31 H(1)   Bbb    -0.0019    -1.014    -0.362    -0.338  0.7245 -0.6604 -0.1974
              Bcc     0.0045     2.426     0.866     0.809  0.6887  0.7053  0.1681
 
              Baa    -0.0009    -0.483    -0.172    -0.161  0.4731  0.5132  0.7161
    32 H(1)   Bbb    -0.0009    -0.461    -0.165    -0.154 -0.4399 -0.5665  0.6968
              Bcc     0.0018     0.944     0.337     0.315  0.7633 -0.6447 -0.0423
 
              Baa    -0.0081     0.584     0.209     0.195  0.9956 -0.0143 -0.0931
    33 O(17)  Bbb    -0.0070     0.507     0.181     0.169  0.0868  0.5235  0.8476
              Bcc     0.0151    -1.092    -0.390    -0.364 -0.0366  0.8519 -0.5224
 
              Baa    -0.0017     0.124     0.044     0.041 -0.3716 -0.0048  0.9284
    34 O(17)  Bbb    -0.0016     0.117     0.042     0.039  0.8377 -0.4328  0.3331
              Bcc     0.0033    -0.241    -0.086    -0.080  0.4002  0.9015  0.1649
 
              Baa    -0.0052    -0.272    -0.097    -0.091 -0.3924  0.5354  0.7479
    35 Cl(35) Bbb    -0.0036    -0.191    -0.068    -0.064  0.9150  0.1442  0.3768
              Bcc     0.0088     0.462     0.165     0.154  0.0939  0.8322 -0.5465
 
              Baa    -0.0014    -0.742    -0.265    -0.248 -0.0046 -0.3451  0.9386
    36 H(1)   Bbb    -0.0013    -0.697    -0.249    -0.233  0.9531 -0.2857 -0.1004
              Bcc     0.0027     1.440     0.514     0.480  0.3028  0.8940  0.3302
 
              Baa    -0.0043    -2.292    -0.818    -0.765 -0.0148  0.3452  0.9384
    37 H(1)   Bbb    -0.0041    -2.166    -0.773    -0.723  0.9993  0.0367  0.0022
              Bcc     0.0084     4.458     1.591     1.487 -0.0337  0.9378 -0.3456
 
              Baa    -0.0047    -2.488    -0.888    -0.830  0.1925  0.7183  0.6686
    38 H(1)   Bbb    -0.0044    -2.350    -0.839    -0.784  0.9796 -0.1002 -0.1743
              Bcc     0.0091     4.839     1.727     1.614  0.0583 -0.6885  0.7229
 
              Baa    -0.0026    -1.395    -0.498    -0.465 -0.1006 -0.0147  0.9948
    39 H(1)   Bbb    -0.0025    -1.312    -0.468    -0.438  0.9501 -0.2983  0.0917
              Bcc     0.0051     2.707     0.966     0.903  0.2954  0.9544  0.0440
 
              Baa    -0.0022    -1.151    -0.411    -0.384 -0.0598  0.9312 -0.3595
    40 H(1)   Bbb    -0.0016    -0.875    -0.312    -0.292 -0.4346  0.2999  0.8492
              Bcc     0.0038     2.026     0.723     0.676  0.8987  0.2070  0.3867
 
              Baa    -0.0041    -2.177    -0.777    -0.726 -0.5478  0.8212  0.1599
    41 H(1)   Bbb    -0.0034    -1.804    -0.644    -0.602  0.2437 -0.0261  0.9695
              Bcc     0.0075     3.981     1.421     1.328  0.8003  0.5701 -0.1858
 
              Baa    -0.0117     0.850     0.303     0.283 -0.4458  0.7641 -0.4663
    42 O(17)  Bbb    -0.0048     0.347     0.124     0.116  0.1032  0.5613  0.8212
              Bcc     0.0165    -1.197    -0.427    -0.399  0.8891  0.3180 -0.3291
 
              Baa    -0.0025    -1.339    -0.478    -0.447 -0.2254  0.8900 -0.3962
    43 H(1)   Bbb    -0.0018    -0.984    -0.351    -0.328  0.6851  0.4340  0.5850
              Bcc     0.0044     2.323     0.829     0.775 -0.6927  0.1396  0.7076
 
              Baa    -0.0033    -1.744    -0.622    -0.582 -0.2285  0.8732 -0.4304
    44 H(1)   Bbb    -0.0024    -1.260    -0.449    -0.420  0.2690  0.4816  0.8341
              Bcc     0.0056     3.004     1.072     1.002  0.9356  0.0748 -0.3450
 
              Baa    -0.0136    -7.243    -2.584    -2.416  0.5548  0.7711  0.3123
    45 H(1)   Bbb    -0.0062    -3.314    -1.183    -1.106  0.7192 -0.6332  0.2859
              Bcc     0.0198    10.557     3.767     3.521 -0.4183 -0.0660  0.9059
 
              Baa    -0.0131    -6.985    -2.492    -2.330  0.5330 -0.2109  0.8194
    46 H(1)   Bbb    -0.0056    -2.997    -1.069    -1.000  0.7346  0.5959 -0.3245
              Bcc     0.0187     9.982     3.562     3.330 -0.4199  0.7749  0.4726
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jun 28 16:13:22 2021, MaxMem=  4294967296 cpu:        24.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-9.61476459D-01-5.70032693D+00 1.19361631D+00
 Polarizability= 2.62138536D+02 3.39367052D+00 2.32217456D+02
                -1.90353271D+00 5.38025079D+00 2.19517287D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -14.3287  -11.6218   -5.7526   -0.0018    0.0027    0.0052
 Low frequencies ---   15.2426   22.1898   41.8193
 Diagonal vibrational polarizability:
      582.0872830     385.2492123     258.5027810
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     13.9450                21.8917                41.6932
 Red. masses --      4.1516                 4.6685                 7.6634
 Frc consts  --      0.0005                 0.0013                 0.0078
 IR Inten    --      0.5975                 0.5288                 3.4341
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00  -0.01     0.03  -0.02  -0.03     0.01  -0.02  -0.01
     2   6     0.02   0.16  -0.02     0.01   0.02   0.03     0.05  -0.02  -0.09
     3   6    -0.06   0.22  -0.09     0.03  -0.05   0.00     0.00   0.04  -0.12
     4   1    -0.16   0.20  -0.15     0.04  -0.06  -0.10    -0.03   0.04  -0.07
     5   1    -0.03   0.35  -0.10     0.01   0.01   0.03     0.04   0.03  -0.18
     6   1    -0.03   0.18  -0.06     0.05  -0.13   0.05    -0.04   0.08  -0.15
     7   6     0.16   0.19   0.06     0.00   0.05   0.16     0.10  -0.03  -0.16
     8   1     0.22   0.15   0.12    -0.01   0.10   0.19     0.14  -0.07  -0.13
     9   1     0.17   0.14   0.09     0.00  -0.04   0.21     0.06   0.01  -0.19
    10   1     0.20   0.31   0.03    -0.01   0.09   0.18     0.13  -0.03  -0.21
    11   6     0.01  -0.06   0.02     0.04  -0.10   0.02    -0.02  -0.01  -0.01
    12   8     0.01  -0.07   0.03     0.01  -0.03  -0.01     0.00  -0.07   0.05
    13   7     0.00  -0.06   0.01     0.00   0.04  -0.04     0.05  -0.06   0.03
    14   1     0.00  -0.08   0.05     0.02   0.07  -0.08     0.07  -0.08   0.07
    15   1     0.04  -0.08  -0.02    -0.03   0.07  -0.01     0.08  -0.08   0.00
    16  29     0.00  -0.06   0.02     0.00   0.06  -0.06     0.02  -0.01   0.05
    17   1     0.06   0.03   0.02    -0.15   0.03   0.06    -0.08   0.04   0.04
    18   1     0.02   0.09  -0.01    -0.14  -0.03   0.12     0.03  -0.01  -0.07
    19   1     0.02   0.11  -0.02    -0.06  -0.12   0.19     0.00  -0.14  -0.08
    20   6     0.04   0.09   0.00    -0.12  -0.06   0.16    -0.02  -0.07  -0.04
    21   6     0.05   0.04   0.01    -0.09  -0.03   0.10    -0.07  -0.03   0.00
    22   1     0.06   0.06   0.01    -0.02  -0.14   0.18    -0.15  -0.17  -0.01
    23   6     0.07   0.04   0.02    -0.08  -0.08   0.15    -0.15  -0.10   0.04
    24   1     0.08   0.01   0.03    -0.06  -0.06   0.11    -0.19  -0.09   0.08
    25   8    -0.05   0.05  -0.04     0.03   0.00  -0.02     0.05   0.01  -0.10
    26   6     0.00   0.01   0.00     0.01  -0.02   0.03     0.00  -0.01  -0.03
    27   1     0.07   0.11   0.00    -0.19  -0.07   0.21    -0.07  -0.07   0.00
    28   7     0.01  -0.04   0.02     0.02   0.04  -0.03    -0.02   0.04  -0.02
    29   6    -0.02   0.02  -0.01     0.01   0.02  -0.01     0.04   0.02  -0.05
    30   8    -0.01  -0.01   0.00     0.00   0.06  -0.04     0.05   0.04  -0.02
    31   1    -0.07   0.04  -0.04     0.04   0.02  -0.05     0.07   0.03  -0.11
    32   1     0.10   0.06   0.03    -0.15  -0.08   0.20    -0.18  -0.09   0.07
    33   8     0.02  -0.05   0.01     0.00  -0.02  -0.09     0.26   0.03   0.03
    34   8    -0.10   0.01  -0.05     0.06   0.04  -0.11     0.10   0.04  -0.12
    35  17    -0.05  -0.07  -0.03    -0.04   0.04  -0.02    -0.21   0.06   0.20
    36   1    -0.11   0.00  -0.06     0.08   0.10  -0.12     0.19   0.14  -0.11
    37   1     0.04  -0.05   0.01    -0.03  -0.02  -0.10     0.15   0.00   0.06
    38   1     0.02  -0.05   0.01    -0.04  -0.05  -0.08     0.15   0.01   0.06
    39   1    -0.09  -0.02  -0.05     0.05   0.04  -0.08     0.03   0.03  -0.03
    40   1    -0.01   0.21  -0.05    -0.01   0.11  -0.02     0.09  -0.06  -0.06
    41   1    -0.13  -0.01  -0.05     0.03  -0.05  -0.10    -0.02  -0.01   0.01
    42   8     0.02  -0.10   0.04     0.08  -0.23   0.07    -0.08   0.07  -0.08
    43   1     0.03  -0.13   0.06     0.09  -0.26   0.10    -0.10   0.07  -0.07
    44   1    -0.02   0.02  -0.01     0.07  -0.07   0.05     0.02  -0.06  -0.03
    45   1    -0.01  -0.06   0.01     0.07   0.06  -0.02    -0.03   0.09   0.00
    46   1     0.03  -0.04   0.04     0.00   0.04  -0.05    -0.04   0.05  -0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --     49.2821                55.6994                59.7503
 Red. masses --      4.3858                 4.5316                 3.1371
 Frc consts  --      0.0063                 0.0083                 0.0066
 IR Inten    --      0.9427                 1.8193                 1.9847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03   0.04    -0.01  -0.06   0.03    -0.02   0.02   0.00
     2   6    -0.01   0.00   0.06     0.00  -0.02   0.02    -0.02   0.02   0.00
     3   6     0.00   0.07   0.14    -0.04   0.10   0.06    -0.01  -0.04  -0.03
     4   1     0.01   0.08   0.23    -0.10   0.11   0.15     0.01  -0.04  -0.08
     5   1    -0.01   0.01   0.14    -0.02   0.10   0.04    -0.02  -0.02  -0.02
     6   1     0.02   0.15   0.10    -0.02   0.20   0.01    -0.02  -0.09  -0.01
     7   6    -0.01  -0.02  -0.04     0.10  -0.03  -0.07    -0.06   0.02   0.04
     8   1    -0.03  -0.06  -0.11     0.11  -0.11  -0.12    -0.06   0.06   0.08
     9   1     0.04   0.05  -0.08     0.16   0.04  -0.10    -0.09  -0.01   0.06
    10   1    -0.03  -0.05  -0.01     0.09   0.00  -0.06    -0.05   0.02   0.03
    11   6     0.05   0.06   0.00     0.00  -0.03   0.00    -0.03   0.01   0.00
    12   8     0.09  -0.03   0.00    -0.03   0.06  -0.06    -0.01  -0.01   0.03
    13   7    -0.02  -0.01   0.00    -0.01  -0.11   0.02    -0.02   0.03   0.00
    14   1    -0.05  -0.01   0.01     0.03  -0.16   0.12    -0.04   0.05  -0.03
    15   1    -0.02  -0.01   0.01    -0.04  -0.21  -0.06     0.00   0.07   0.03
    16  29     0.03  -0.05  -0.03    -0.03   0.05  -0.06    -0.01  -0.01   0.02
    17   1    -0.11   0.00  -0.06    -0.07  -0.08  -0.11     0.00  -0.14  -0.16
    18   1    -0.22  -0.03   0.15    -0.16  -0.15   0.10    -0.21  -0.17   0.17
    19   1    -0.07  -0.01   0.26    -0.07  -0.02   0.16    -0.06   0.09   0.25
    20   6    -0.13  -0.02   0.17    -0.10  -0.08   0.07    -0.08  -0.04   0.11
    21   6    -0.04   0.00   0.03    -0.04  -0.03  -0.04     0.03  -0.02  -0.05
    22   1     0.14   0.02   0.15     0.09   0.09   0.01     0.26   0.24   0.02
    23   6     0.06   0.02   0.06     0.03   0.05  -0.09     0.19   0.12  -0.13
    24   1     0.12   0.05  -0.05     0.08   0.11  -0.18     0.27   0.20  -0.28
    25   8    -0.03   0.04  -0.03     0.03  -0.06   0.08     0.03  -0.06   0.07
    26   6     0.03   0.01  -0.02    -0.02   0.00   0.00     0.00  -0.01   0.01
    27   1    -0.18  -0.02   0.20    -0.11  -0.10   0.03    -0.05  -0.07   0.04
    28   7     0.04   0.04  -0.07    -0.02   0.02  -0.03     0.00  -0.02   0.02
    29   6     0.00   0.01  -0.03    -0.01  -0.02   0.02     0.00  -0.03   0.04
    30   8     0.00  -0.02  -0.03    -0.04   0.02  -0.03    -0.01   0.00   0.02
    31   1    -0.06   0.02  -0.01     0.04  -0.06   0.10     0.04  -0.03   0.03
    32   1    -0.02   0.00   0.08    -0.01   0.00  -0.12     0.15   0.06  -0.20
    33   8     0.08  -0.11  -0.18     0.20   0.17   0.13     0.04  -0.01  -0.01
    34   8    -0.12  -0.04   0.09     0.00  -0.06   0.12     0.10   0.03  -0.18
    35  17    -0.05   0.00   0.00    -0.01  -0.01  -0.05    -0.03  -0.01   0.01
    36   1    -0.14  -0.14   0.12    -0.02  -0.10   0.13     0.11   0.21  -0.24
    37   1     0.00  -0.10  -0.23     0.06   0.12   0.21    -0.03  -0.02  -0.02
    38   1     0.02  -0.19  -0.17     0.26   0.23   0.12     0.04  -0.03  -0.01
    39   1    -0.11  -0.04   0.07     0.01  -0.04   0.10     0.09   0.01  -0.15
    40   1    -0.05  -0.07   0.09    -0.03  -0.09   0.05    -0.01   0.05  -0.02
    41   1     0.01   0.04   0.07    -0.05  -0.05   0.05    -0.01   0.02  -0.01
    42   8     0.04   0.19  -0.02     0.04  -0.09   0.05    -0.04   0.04  -0.02
    43   1     0.07   0.20  -0.03     0.04  -0.06   0.03    -0.04   0.03  -0.01
    44   1     0.07  -0.01   0.01    -0.01   0.02   0.01    -0.02   0.03   0.01
    45   1     0.05   0.10  -0.04     0.01   0.01  -0.03    -0.01  -0.03   0.01
    46   1     0.06   0.05  -0.14    -0.03   0.02  -0.01     0.00  -0.02   0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --     60.5527                68.5592                72.8930
 Red. masses --      5.0748                 4.6765                 6.2940
 Frc consts  --      0.0110                 0.0130                 0.0197
 IR Inten    --     17.5458                 8.6906                 7.7123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.06  -0.04     0.00   0.03  -0.02    -0.01   0.03  -0.01
     2   6    -0.05   0.06  -0.01    -0.01   0.03  -0.01    -0.03   0.03   0.03
     3   6    -0.01  -0.11  -0.09     0.02  -0.06  -0.05    -0.01   0.01   0.05
     4   1     0.04  -0.13  -0.26     0.04  -0.08  -0.17     0.01   0.01   0.03
     5   1    -0.03  -0.05  -0.05     0.00  -0.01  -0.02    -0.02   0.01   0.08
     6   1    -0.01  -0.27  -0.01     0.03  -0.17   0.01     0.02  -0.01   0.06
     7   6    -0.14   0.07   0.15    -0.06   0.05   0.10    -0.05   0.03   0.05
     8   1    -0.14   0.19   0.24    -0.05   0.12   0.17    -0.07   0.04   0.04
     9   1    -0.22  -0.04   0.21    -0.11  -0.03   0.14    -0.05   0.02   0.05
    10   1    -0.12   0.08   0.13    -0.04   0.06   0.08    -0.06   0.02   0.06
    11   6    -0.03   0.02  -0.01     0.01   0.03  -0.03     0.01   0.04  -0.02
    12   8    -0.01  -0.03   0.02     0.00   0.05  -0.04     0.02   0.02  -0.03
    13   7    -0.04   0.10  -0.03    -0.01   0.02  -0.03    -0.03   0.03  -0.03
    14   1    -0.09   0.15  -0.14    -0.02   0.02  -0.04    -0.04   0.02  -0.03
    15   1     0.00   0.20   0.06     0.00   0.03  -0.03    -0.04   0.02  -0.03
    16  29     0.00  -0.04   0.03     0.01   0.01  -0.06    -0.01   0.05  -0.08
    17   1    -0.02   0.03   0.05     0.06  -0.04  -0.01     0.19   0.01   0.15
    18   1     0.02   0.05  -0.03    -0.07   0.05   0.05     0.35   0.03  -0.09
    19   1    -0.01  -0.01  -0.05     0.00   0.11   0.10     0.16  -0.04  -0.22
    20   6     0.00   0.02  -0.01     0.01   0.06   0.07     0.23  -0.01  -0.10
    21   6    -0.02   0.00   0.02     0.07  -0.02   0.02     0.12  -0.02   0.06
    22   1    -0.07  -0.07   0.01     0.21   0.00   0.11    -0.12  -0.06  -0.09
    23   6    -0.05  -0.04   0.05     0.17  -0.02   0.06    -0.01  -0.05   0.04
    24   1    -0.07  -0.06   0.08     0.22  -0.04   0.00    -0.09  -0.11   0.18
    25   8    -0.03   0.01  -0.04     0.01  -0.02  -0.14     0.07  -0.10   0.27
    26   6    -0.02  -0.01   0.00     0.02  -0.07  -0.04     0.06  -0.02   0.10
    27   1     0.00   0.03   0.01     0.04   0.09   0.09     0.27   0.00  -0.13
    28   7    -0.02  -0.02   0.00     0.02  -0.14   0.00     0.08  -0.03   0.06
    29   6    -0.02   0.00  -0.01     0.02  -0.03  -0.09     0.02  -0.05   0.13
    30   8    -0.01  -0.01   0.01     0.03  -0.02  -0.08    -0.05   0.01   0.00
    31   1    -0.04   0.00  -0.02     0.02  -0.03  -0.11     0.04  -0.09   0.21
    32   1    -0.04  -0.02   0.07     0.16   0.00   0.09     0.09  -0.01   0.02
    33   8     0.36   0.08   0.01    -0.09   0.10   0.14     0.09  -0.02  -0.10
    34   8    -0.06  -0.02   0.06     0.00  -0.08   0.13    -0.05  -0.08  -0.05
    35  17     0.09  -0.01  -0.07    -0.11   0.02   0.10    -0.18  -0.04  -0.03
    36   1    -0.09  -0.12   0.08     0.07  -0.22   0.22    -0.09   0.05  -0.12
    37   1     0.10   0.02   0.06    -0.04   0.08   0.22     0.02  -0.04  -0.07
    38   1     0.29   0.06   0.03    -0.04   0.20   0.13     0.06  -0.02  -0.09
    39   1    -0.04  -0.02   0.03    -0.04  -0.05   0.17    -0.03  -0.12  -0.06
    40   1    -0.01   0.17  -0.07     0.01   0.11  -0.05    -0.05   0.04   0.02
    41   1    -0.02   0.05  -0.07     0.00   0.03  -0.02     0.00   0.04   0.00
    42   8    -0.05   0.05  -0.04     0.01   0.03  -0.02     0.02   0.07  -0.01
    43   1    -0.05   0.02  -0.02     0.01   0.04  -0.03     0.04   0.07  -0.02
    44   1    -0.02  -0.03  -0.01     0.00  -0.10  -0.08     0.05   0.03   0.12
    45   1    -0.03  -0.03   0.00     0.03  -0.26  -0.07     0.15  -0.11   0.01
    46   1    -0.03  -0.02   0.01     0.00  -0.16   0.14     0.06  -0.04   0.14
                     10                     11                     12
                      A                      A                      A
 Frequencies --     77.5915                96.8285               101.0925
 Red. masses --      4.1652                 4.2833                 4.9655
 Frc consts  --      0.0148                 0.0237                 0.0299
 IR Inten    --     12.0970                10.3958                 3.7332
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.01   0.02    -0.01  -0.05   0.06     0.02   0.07  -0.02
     2   6     0.07   0.02  -0.01     0.02  -0.01   0.00     0.02  -0.01  -0.03
     3   6     0.07  -0.09  -0.11    -0.02  -0.06  -0.10     0.02   0.03   0.00
     4   1     0.08  -0.12  -0.26    -0.06  -0.09  -0.25     0.08   0.06   0.16
     5   1     0.07  -0.01  -0.10     0.00   0.06  -0.10     0.04  -0.11  -0.06
     6   1     0.06  -0.23  -0.04    -0.02  -0.18  -0.04    -0.05   0.15  -0.08
     7   6     0.04   0.04   0.10     0.04   0.01   0.09    -0.01  -0.03  -0.15
     8   1     0.07   0.12   0.23     0.11   0.06   0.24    -0.05  -0.07  -0.24
     9   1    -0.08  -0.06   0.14    -0.08  -0.06   0.12     0.04   0.05  -0.19
    10   1     0.09   0.06   0.03     0.12   0.05  -0.01    -0.05  -0.10  -0.11
    11   6     0.03   0.04   0.01    -0.03   0.01   0.02    -0.03  -0.01   0.05
    12   8     0.03   0.04   0.02    -0.02  -0.01   0.03    -0.04  -0.01   0.12
    13   7     0.07  -0.02   0.04     0.01  -0.14   0.08     0.03   0.20   0.01
    14   1     0.08  -0.04   0.07     0.07  -0.22   0.23     0.02   0.27  -0.12
    15   1     0.09  -0.04   0.01    -0.01  -0.28  -0.05     0.05   0.32   0.12
    16  29     0.04  -0.01   0.04    -0.02   0.05   0.00     0.01   0.09   0.08
    17   1    -0.10  -0.02  -0.09    -0.01   0.04   0.01     0.02  -0.06  -0.03
    18   1    -0.06  -0.14   0.02    -0.02   0.04   0.00    -0.04  -0.05   0.03
    19   1    -0.01  -0.16   0.05    -0.02   0.06  -0.01    -0.01   0.02   0.04
    20   6    -0.06  -0.13   0.01    -0.01   0.05   0.00    -0.01  -0.02   0.02
    21   6    -0.06  -0.03  -0.05    -0.01   0.03   0.00     0.02  -0.03  -0.01
    22   1    -0.05  -0.01  -0.05     0.00   0.02   0.01     0.09   0.01   0.02
    23   6    -0.09   0.00  -0.09    -0.01   0.02   0.01     0.06   0.00  -0.02
    24   1    -0.09   0.07  -0.13     0.00   0.02   0.01     0.08   0.03  -0.07
    25   8     0.03   0.02   0.05     0.05  -0.01  -0.02     0.06  -0.02  -0.11
    26   6     0.03   0.04  -0.01    -0.03   0.02  -0.02    -0.01  -0.05  -0.01
    27   1    -0.14  -0.18   0.00     0.00   0.05  -0.01     0.01  -0.01   0.00
    28   7     0.03   0.12  -0.05    -0.03   0.00   0.01    -0.04  -0.06   0.07
    29   6     0.04   0.02   0.02     0.00   0.03  -0.03     0.05  -0.01  -0.05
    30   8     0.04   0.01   0.01    -0.01   0.08  -0.04     0.07   0.04  -0.01
    31   1     0.01   0.00   0.05     0.11  -0.01   0.02     0.08  -0.02  -0.09
    32   1    -0.14  -0.05  -0.12    -0.01   0.03   0.02     0.03  -0.02  -0.04
    33   8    -0.12   0.06   0.09     0.01  -0.11  -0.10     0.02  -0.04  -0.07
    34   8    -0.16  -0.07  -0.01     0.20   0.05   0.16    -0.05  -0.11   0.06
    35  17    -0.08  -0.04  -0.08    -0.02  -0.09  -0.07    -0.07  -0.07  -0.10
    36   1    -0.22  -0.13  -0.02     0.28   0.05   0.21    -0.05  -0.29   0.13
    37   1     0.05   0.10   0.06    -0.02  -0.10  -0.14    -0.11  -0.05  -0.10
    38   1    -0.07   0.08   0.08    -0.06  -0.18  -0.08    -0.05  -0.12  -0.05
    39   1    -0.11  -0.11  -0.04     0.14   0.13   0.21    -0.04  -0.11   0.05
    40   1     0.13   0.10  -0.05     0.07   0.06  -0.03     0.04  -0.08   0.00
    41   1     0.04   0.02   0.04    -0.07  -0.03   0.12     0.09   0.04  -0.08
    42   8     0.01   0.06  -0.02    -0.06   0.10  -0.02    -0.05  -0.11   0.04
    43   1    -0.01   0.08  -0.03    -0.08   0.14  -0.04    -0.07  -0.18   0.09
    44   1     0.07   0.04   0.02    -0.04   0.00  -0.03    -0.04  -0.07  -0.06
    45   1     0.01   0.25   0.02    -0.04  -0.03   0.00    -0.06  -0.14   0.02
    46   1     0.03   0.15  -0.20    -0.03  -0.01   0.05    -0.07  -0.08   0.17
                     13                     14                     15
                      A                      A                      A
 Frequencies --    111.8920               129.5734               139.2713
 Red. masses --      5.8019                 9.5365                 5.7509
 Frc consts  --      0.0428                 0.0943                 0.0657
 IR Inten    --     32.7464                79.0762                12.3898
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04   0.06     0.04  -0.04   0.05    -0.05  -0.03   0.06
     2   6     0.05  -0.02   0.00     0.07  -0.03   0.00    -0.03  -0.02   0.02
     3   6     0.01  -0.04  -0.08     0.04  -0.04  -0.05    -0.07   0.00  -0.03
     4   1    -0.02  -0.06  -0.17     0.00  -0.05  -0.12    -0.10   0.00  -0.04
     5   1     0.03   0.04  -0.08     0.05   0.03  -0.06    -0.05   0.04  -0.06
     6   1     0.01  -0.12  -0.04     0.04  -0.09  -0.02    -0.09   0.00  -0.03
     7   6     0.07   0.00   0.05     0.11  -0.02   0.03     0.00  -0.01   0.01
     8   1     0.12   0.02   0.15     0.16  -0.02   0.11     0.03  -0.02   0.06
     9   1    -0.02  -0.05   0.06     0.04  -0.04   0.03    -0.05  -0.02   0.01
    10   1     0.13   0.02  -0.03     0.16   0.01  -0.04     0.03   0.00  -0.04
    11   6    -0.01   0.03   0.02     0.02   0.01   0.02    -0.08   0.02   0.04
    12   8    -0.03   0.08  -0.01     0.01   0.06  -0.02    -0.13   0.13  -0.01
    13   7     0.03  -0.11   0.06     0.05  -0.08   0.06    -0.03  -0.06   0.08
    14   1     0.12  -0.19   0.23     0.07  -0.11   0.12    -0.02  -0.08   0.13
    15   1    -0.03  -0.27  -0.08     0.04  -0.14   0.00    -0.03  -0.10   0.04
    16  29    -0.03   0.14  -0.03    -0.02  -0.05   0.06     0.01  -0.07   0.05
    17   1     0.01  -0.07  -0.02     0.05  -0.05   0.04     0.04   0.04   0.02
    18   1    -0.02  -0.05   0.01    -0.01   0.01   0.02     0.04   0.06  -0.01
    19   1    -0.01  -0.01   0.01    -0.05   0.13  -0.02     0.05   0.02   0.00
    20   6     0.00  -0.03   0.00     0.01   0.06  -0.01     0.04   0.04   0.01
    21   6     0.01  -0.05  -0.01     0.01  -0.01   0.02     0.05   0.01   0.01
    22   1     0.03   0.01  -0.01     0.02   0.04   0.01     0.07  -0.06   0.05
    23   6     0.02  -0.02  -0.03     0.05   0.00   0.02     0.06  -0.03   0.06
    24   1     0.03   0.00  -0.05     0.05  -0.02   0.02     0.07  -0.06   0.07
    25   8    -0.05   0.01  -0.08     0.02  -0.10   0.04     0.07  -0.02   0.01
    26   6    -0.02  -0.05   0.01    -0.07  -0.06   0.02     0.07   0.01  -0.03
    27   1     0.02  -0.03  -0.01     0.09   0.08  -0.05     0.04   0.05   0.04
    28   7    -0.03  -0.06   0.05    -0.08  -0.11   0.07     0.07   0.05  -0.06
    29   6    -0.01  -0.04   0.01    -0.05  -0.02  -0.02     0.06   0.00  -0.03
    30   8     0.03  -0.06   0.07    -0.09   0.08  -0.09     0.04   0.01  -0.06
    31   1    -0.08   0.01  -0.10     0.01  -0.06  -0.02     0.06  -0.02  -0.01
    32   1     0.03  -0.03  -0.05     0.09   0.02   0.01     0.06   0.00   0.11
    33   8     0.07  -0.06  -0.10     0.03  -0.14  -0.01    -0.05   0.29  -0.28
    34   8    -0.22  -0.07  -0.14    -0.02  -0.18  -0.03     0.01  -0.10  -0.03
    35  17     0.11  -0.02   0.13    -0.02   0.38  -0.14     0.01   0.00   0.03
    36   1    -0.30  -0.16  -0.15    -0.11  -0.35   0.00    -0.01  -0.13  -0.02
    37   1    -0.16  -0.09  -0.11    -0.17  -0.16  -0.05    -0.08   0.32  -0.39
    38   1     0.10  -0.12  -0.11     0.01  -0.23  -0.01    -0.02   0.19  -0.28
    39   1    -0.16  -0.17  -0.18     0.04  -0.15  -0.13     0.02  -0.13  -0.03
    40   1     0.09   0.02  -0.01     0.10  -0.01   0.00     0.00  -0.02   0.02
    41   1    -0.02  -0.02   0.11     0.02  -0.03   0.08    -0.08  -0.02   0.09
    42   8    -0.02   0.04   0.01     0.03   0.02   0.02    -0.07  -0.07   0.06
    43   1    -0.05   0.10  -0.02     0.02   0.07   0.00    -0.10  -0.03   0.05
    44   1    -0.05  -0.05  -0.01    -0.11  -0.06  -0.03     0.10   0.00  -0.01
    45   1     0.00  -0.19  -0.02    -0.09  -0.20   0.02     0.05   0.18   0.01
    46   1    -0.08  -0.09   0.19    -0.09  -0.13   0.18     0.10   0.08  -0.22
                     16                     17                     18
                      A                      A                      A
 Frequencies --    150.1796               171.2835               175.5190
 Red. masses --      5.0550                 4.9184                 4.9333
 Frc consts  --      0.0672                 0.0850                 0.0895
 IR Inten    --      6.0161                14.2123                24.2210
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.02  -0.02     0.05   0.03  -0.03     0.06   0.04   0.09
     2   6     0.05   0.00  -0.01     0.05   0.01  -0.02     0.11  -0.01   0.01
     3   6     0.07  -0.02   0.00     0.08  -0.02   0.00     0.07  -0.04  -0.08
     4   1     0.08  -0.02  -0.03     0.11  -0.02  -0.02     0.10  -0.03  -0.06
     5   1     0.05   0.00   0.04     0.06  -0.03   0.04     0.11  -0.08  -0.15
     6   1     0.10  -0.05   0.02     0.10  -0.04   0.02    -0.02  -0.04  -0.10
     7   6     0.04   0.00   0.00     0.02   0.01  -0.02     0.11  -0.02  -0.05
     8   1     0.04   0.01   0.01     0.01   0.01  -0.04     0.17  -0.02   0.05
     9   1     0.04   0.00   0.00     0.04   0.01  -0.02    -0.02  -0.01  -0.08
    10   1     0.04   0.00   0.00     0.01   0.00   0.00     0.19  -0.05  -0.17
    11   6     0.04   0.07  -0.05     0.05   0.05  -0.04     0.03   0.01   0.12
    12   8    -0.01   0.22  -0.14     0.03   0.11  -0.07     0.05  -0.07   0.20
    13   7     0.04   0.01  -0.03     0.04   0.04  -0.04     0.04   0.11   0.07
    14   1     0.01   0.02  -0.06     0.01   0.06  -0.08     0.05   0.12   0.04
    15   1     0.07   0.04   0.00     0.06   0.08   0.00    -0.01   0.12   0.09
    16  29     0.01  -0.04   0.04     0.00  -0.01   0.02    -0.02   0.02  -0.05
    17   1     0.01  -0.10   0.00    -0.09   0.13   0.01     0.00  -0.02   0.00
    18   1     0.02  -0.08   0.00    -0.19   0.17   0.00    -0.07   0.07  -0.04
    19   1     0.00  -0.06  -0.02    -0.21   0.37  -0.04    -0.06   0.10  -0.04
    20   6     0.01  -0.07  -0.01    -0.12   0.24  -0.03    -0.03   0.07  -0.02
    21   6     0.00  -0.06   0.00    -0.10   0.11  -0.01    -0.01  -0.02  -0.02
    22   1    -0.05   0.04  -0.07    -0.07   0.03   0.04     0.00  -0.04   0.00
    23   6    -0.01   0.00  -0.06    -0.06   0.05   0.07     0.04  -0.05   0.04
    24   1    -0.03   0.00  -0.04    -0.06  -0.01   0.09     0.05  -0.14   0.08
    25   8    -0.13   0.04  -0.07     0.02  -0.09   0.08    -0.15  -0.06   0.06
    26   6    -0.04  -0.05   0.06    -0.11   0.06  -0.07    -0.03  -0.04  -0.04
    27   1     0.02  -0.07  -0.03     0.01   0.29  -0.08     0.02   0.10   0.00
    28   7    -0.04  -0.08   0.08    -0.11   0.04  -0.05     0.01  -0.04  -0.12
    29   6    -0.06  -0.04   0.05    -0.05  -0.01   0.00    -0.09  -0.09   0.00
    30   8    -0.01  -0.10   0.13    -0.02  -0.03   0.05    -0.10  -0.17   0.00
    31   1    -0.12   0.03  -0.03     0.05  -0.07   0.08    -0.17  -0.08   0.09
    32   1     0.03  -0.02  -0.11    -0.04   0.10   0.13     0.10   0.01   0.09
    33   8     0.03   0.05  -0.11     0.01  -0.02   0.01    -0.01   0.11  -0.04
    34   8     0.03   0.18   0.07     0.08  -0.22  -0.06     0.02   0.06   0.01
    35  17    -0.08  -0.01  -0.03     0.00  -0.09   0.06    -0.01   0.01  -0.03
    36   1     0.11   0.25   0.08     0.10  -0.07  -0.11     0.07   0.31  -0.07
    37   1    -0.45   0.00  -0.20    -0.15  -0.03  -0.05     0.22   0.12   0.06
    38   1     0.29  -0.10  -0.17     0.16  -0.09  -0.02    -0.13   0.24  -0.01
    39   1    -0.02   0.26   0.10     0.07  -0.23  -0.04    -0.02   0.15   0.02
    40   1     0.05   0.01  -0.01     0.05   0.01  -0.02     0.19  -0.03   0.02
    41   1     0.06   0.03   0.01     0.07   0.03  -0.02     0.11   0.03   0.06
    42   8     0.11  -0.05   0.03     0.09  -0.02   0.01    -0.03   0.04   0.07
    43   1     0.10   0.00   0.00     0.10  -0.01   0.00    -0.06   0.00   0.10
    44   1    -0.07  -0.03   0.04    -0.12   0.06  -0.07     0.01   0.00   0.01
    45   1    -0.04  -0.15   0.04    -0.15   0.08  -0.02     0.05  -0.02  -0.11
    46   1    -0.05  -0.10   0.17    -0.09   0.05  -0.08     0.02  -0.04  -0.14
                     19                     20                     21
                      A                      A                      A
 Frequencies --    188.9867               201.6375               210.4319
 Red. masses --      3.4801                 4.2035                 1.9258
 Frc consts  --      0.0732                 0.1007                 0.0502
 IR Inten    --     19.1200                49.0454                33.8324
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.06  -0.07     0.02   0.06   0.02     0.04  -0.01   0.00
     2   6     0.03  -0.01   0.03     0.04   0.01  -0.02     0.04  -0.01   0.02
     3   6     0.07   0.02   0.12     0.04  -0.03  -0.06     0.04   0.00   0.03
     4   1     0.10   0.03   0.19     0.03  -0.05  -0.17     0.11   0.03   0.17
     5   1     0.05  -0.05   0.14     0.03   0.03  -0.04     0.07  -0.14  -0.04
     6   1     0.09   0.08   0.09     0.06  -0.12  -0.01    -0.05   0.11  -0.04
     7   6     0.10   0.01   0.11    -0.01  -0.01  -0.09     0.08   0.00   0.06
     8   1     0.04  -0.05  -0.04     0.04   0.03   0.02     0.03  -0.04  -0.04
     9   1     0.32  -0.01   0.15    -0.18   0.01  -0.12     0.23   0.00   0.08
    10   1     0.00   0.11   0.28     0.06  -0.07  -0.22     0.01   0.06   0.17
    11   6     0.03  -0.07  -0.06     0.05   0.04   0.04    -0.02   0.00   0.00
    12   8     0.04  -0.12   0.02     0.07   0.02   0.02    -0.04   0.03   0.03
    13   7     0.04  -0.02  -0.08     0.00   0.04   0.00     0.02   0.05   0.00
    14   1     0.07  -0.02  -0.08    -0.05   0.04  -0.02     0.00   0.09  -0.08
    15   1     0.02  -0.02  -0.07     0.01   0.07   0.03     0.02   0.11   0.06
    16  29    -0.01   0.01   0.02    -0.01  -0.05  -0.01    -0.01  -0.01   0.00
    17   1     0.00  -0.04   0.02    -0.02  -0.02   0.00    -0.01   0.01  -0.02
    18   1    -0.03  -0.04   0.03     0.02  -0.06   0.02     0.01   0.01  -0.02
    19   1    -0.06   0.07   0.00     0.01  -0.06   0.01     0.02  -0.05   0.00
    20   6    -0.02   0.01   0.00     0.00  -0.05   0.00     0.00  -0.01   0.00
    21   6    -0.02  -0.01   0.01    -0.02   0.00   0.01     0.00   0.00  -0.01
    22   1    -0.06   0.08  -0.04    -0.10   0.08  -0.07     0.04  -0.05   0.04
    23   6    -0.02   0.03  -0.03    -0.05   0.04  -0.05     0.00  -0.02   0.01
    24   1    -0.04   0.02  -0.01    -0.07   0.05  -0.03     0.01   0.01  -0.02
    25   8     0.00  -0.01  -0.03     0.06  -0.03   0.06     0.03  -0.02   0.05
    26   6    -0.06  -0.02   0.04    -0.05   0.00   0.02     0.01   0.00  -0.03
    27   1     0.04   0.01  -0.06    -0.03  -0.08  -0.02    -0.03  -0.02   0.02
    28   7    -0.06  -0.05   0.07    -0.04  -0.10   0.06     0.01  -0.03  -0.02
    29   6    -0.03   0.00   0.02    -0.04   0.06  -0.04    -0.01   0.01  -0.04
    30   8    -0.01   0.04   0.04    -0.10   0.21  -0.16    -0.05   0.06  -0.10
    31   1     0.02   0.00  -0.04     0.10  -0.02   0.04     0.03  -0.03   0.05
    32   1     0.02   0.03  -0.07    -0.01   0.03  -0.11    -0.06  -0.03   0.03
    33   8    -0.02   0.17  -0.10     0.02   0.04  -0.05    -0.03  -0.02   0.03
    34   8     0.00  -0.02   0.00    -0.08   0.08   0.01    -0.04   0.05   0.01
    35  17     0.00   0.00   0.00     0.04  -0.05   0.07     0.02  -0.02   0.02
    36   1    -0.01  -0.10   0.02    -0.11  -0.01   0.03    -0.04   0.09  -0.01
    37   1     0.06   0.13   0.04     0.00   0.00   0.07    -0.36  -0.02  -0.13
    38   1    -0.48   0.23   0.00    -0.60   0.02   0.09     0.69  -0.10  -0.13
    39   1     0.01  -0.03  -0.01    -0.04  -0.03   0.03    -0.04   0.01   0.02
    40   1    -0.06   0.01   0.01     0.10  -0.01  -0.01     0.02   0.01   0.01
    41   1     0.08  -0.07  -0.09     0.02   0.06   0.03     0.07  -0.02  -0.02
    42   8    -0.05   0.05  -0.16     0.10   0.00   0.10    -0.08   0.00  -0.06
    43   1    -0.08   0.07  -0.16     0.15  -0.04   0.10    -0.14   0.03  -0.05
    44   1    -0.09  -0.02   0.01    -0.08  -0.02  -0.01     0.01   0.00  -0.03
    45   1    -0.06  -0.13   0.03    -0.05  -0.22   0.01     0.00  -0.05  -0.03
    46   1    -0.07  -0.06   0.16    -0.01  -0.13   0.19     0.02  -0.03   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    215.0346               217.4823               233.5349
 Red. masses --      1.6333                 1.2702                 2.5870
 Frc consts  --      0.0445                 0.0354                 0.0831
 IR Inten    --     21.6711                 6.7550                33.7645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.02
     2   6    -0.01   0.00  -0.01     0.01   0.00   0.01     0.02  -0.01   0.01
     3   6    -0.02   0.00  -0.02     0.01   0.00   0.01     0.01   0.00   0.00
     4   1    -0.07  -0.03  -0.13     0.05   0.02   0.08     0.01   0.00   0.03
     5   1    -0.03   0.10   0.01     0.03  -0.07  -0.03     0.02  -0.02  -0.02
     6   1     0.04  -0.08   0.03    -0.03   0.05  -0.03    -0.01   0.02  -0.01
     7   6    -0.02  -0.01  -0.04     0.02   0.01   0.02     0.05  -0.01   0.01
     8   1     0.03   0.01   0.06    -0.01  -0.01  -0.03     0.11   0.00   0.12
     9   1    -0.15  -0.01  -0.06     0.08   0.01   0.03    -0.05  -0.03   0.01
    10   1     0.05  -0.04  -0.15    -0.02   0.02   0.08     0.12   0.01  -0.09
    11   6     0.03  -0.03   0.02    -0.02   0.02   0.00    -0.01   0.01   0.02
    12   8     0.06  -0.10   0.03    -0.03   0.05  -0.01    -0.02   0.03   0.01
    13   7    -0.02  -0.01  -0.01     0.01   0.01   0.01    -0.01   0.05   0.00
    14   1    -0.03  -0.01  -0.01     0.01   0.02   0.00    -0.03   0.08  -0.06
    15   1    -0.02  -0.01  -0.01     0.01   0.02   0.02    -0.02   0.10   0.05
    16  29     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02  -0.03
    17   1     0.01  -0.02   0.02     0.00  -0.03   0.00     0.02   0.03   0.04
    18   1     0.01   0.03  -0.01     0.01   0.11  -0.07     0.16  -0.01  -0.02
    19   1     0.03  -0.07   0.01     0.09  -0.20   0.02     0.12  -0.19  -0.03
    20   6     0.00  -0.01   0.02    -0.01  -0.03   0.03     0.07  -0.08   0.00
    21   6     0.00   0.00   0.02     0.00  -0.01   0.01     0.02   0.02   0.03
    22   1    -0.20   0.14  -0.17    -0.34   0.21  -0.33     0.23  -0.06   0.23
    23   6    -0.02   0.04  -0.02     0.01   0.03  -0.03    -0.04   0.05  -0.02
    24   1    -0.08  -0.11   0.14    -0.09  -0.31   0.29     0.03   0.37  -0.28
    25   8    -0.01   0.02  -0.03    -0.03   0.02  -0.02    -0.12   0.10  -0.04
    26   6    -0.01   0.00   0.04     0.01   0.00   0.01     0.02   0.04   0.06
    27   1    -0.04  -0.02   0.06    -0.14  -0.03   0.18    -0.02  -0.11   0.03
    28   7    -0.01   0.00   0.03     0.02   0.01  -0.02     0.04   0.00   0.02
    29   6    -0.01   0.02   0.02    -0.01   0.01   0.00    -0.05   0.05   0.02
    30   8     0.00   0.03   0.03    -0.03   0.01  -0.02    -0.07   0.03   0.00
    31   1    -0.01   0.04  -0.05    -0.05   0.03  -0.04    -0.19   0.15  -0.14
    32   1     0.20   0.11  -0.07     0.47   0.21  -0.08    -0.40  -0.14  -0.05
    33   8    -0.05   0.06  -0.01     0.02  -0.04   0.01     0.01  -0.01   0.00
    34   8     0.03  -0.05  -0.01     0.03  -0.04  -0.01     0.10  -0.16  -0.03
    35  17     0.00   0.00  -0.01     0.00  -0.01   0.01     0.00  -0.02   0.01
    36   1     0.02  -0.15   0.03     0.06  -0.05   0.01     0.22  -0.16   0.03
    37   1    -0.32   0.05  -0.10     0.14  -0.02   0.02     0.09  -0.01   0.03
    38   1     0.68   0.08  -0.18    -0.17  -0.04   0.06    -0.03   0.02   0.01
    39   1     0.03  -0.03  -0.02     0.01  -0.02   0.01     0.02  -0.08   0.03
    40   1     0.01  -0.02   0.00     0.01   0.01   0.00     0.03  -0.02   0.02
    41   1    -0.02   0.00   0.00     0.02   0.00   0.00     0.05  -0.01   0.01
    42   8     0.04   0.03   0.02    -0.03  -0.01  -0.01    -0.02   0.00   0.01
    43   1     0.08   0.00   0.03    -0.05   0.00  -0.01    -0.04   0.02   0.00
    44   1    -0.01   0.00   0.03     0.03   0.00   0.03     0.03   0.06   0.07
    45   1     0.01  -0.04   0.01     0.03   0.05   0.00     0.06  -0.02   0.01
    46   1    -0.02  -0.01   0.07     0.04   0.02  -0.07     0.07   0.00   0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    234.8484               244.7955               245.6443
 Red. masses --      1.3242                 1.1299                 1.1083
 Frc consts  --      0.0430                 0.0399                 0.0394
 IR Inten    --      0.9097                71.0564                 7.2449
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03  -0.01    -0.01   0.00  -0.01     0.00   0.01   0.00
     2   6     0.00  -0.04   0.02    -0.01   0.00  -0.01     0.00   0.00  -0.01
     3   6    -0.01   0.03   0.07     0.00   0.00   0.00     0.03  -0.02   0.00
     4   1    -0.18  -0.04  -0.20    -0.05  -0.04  -0.15    -0.10  -0.10  -0.36
     5   1    -0.08   0.34   0.24    -0.03   0.14   0.09    -0.06   0.30   0.19
     6   1     0.24  -0.16   0.21     0.11  -0.12   0.08     0.26  -0.30   0.18
     7   6     0.07  -0.03   0.00    -0.01   0.00  -0.02     0.03   0.00  -0.03
     8   1     0.26   0.01   0.35    -0.07  -0.04  -0.14    -0.11  -0.11  -0.34
     9   1    -0.30  -0.08  -0.02     0.13   0.04  -0.02     0.37   0.08  -0.03
    10   1     0.30  -0.02  -0.34    -0.09   0.00   0.10    -0.16   0.03   0.25
    11   6    -0.02  -0.02  -0.02     0.00   0.00   0.00    -0.01   0.01   0.01
    12   8    -0.03   0.01  -0.02     0.00  -0.01   0.00    -0.01   0.01   0.01
    13   7    -0.01   0.06  -0.02     0.00  -0.01   0.00     0.00   0.01   0.01
    14   1    -0.03   0.12  -0.13     0.01  -0.02   0.02     0.00   0.01   0.00
    15   1    -0.03   0.14   0.06     0.01  -0.03  -0.01     0.00   0.01   0.01
    16  29     0.00   0.00   0.01     0.00   0.01   0.01    -0.02   0.00   0.00
    17   1     0.00   0.00  -0.01    -0.01   0.02  -0.01     0.01  -0.01   0.00
    18   1    -0.01   0.02  -0.01     0.03   0.09  -0.07     0.01  -0.01   0.00
    19   1     0.01  -0.01   0.00     0.08  -0.14  -0.01     0.00   0.00  -0.01
    20   6    -0.01   0.01   0.00     0.00  -0.01   0.01     0.01  -0.01   0.00
    21   6     0.00   0.00  -0.01     0.00   0.01  -0.01     0.01  -0.01   0.00
    22   1    -0.02   0.00  -0.03     0.01  -0.01   0.01     0.03  -0.01   0.02
    23   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    24   1     0.00  -0.06   0.04     0.01   0.01  -0.01     0.02   0.00  -0.01
    25   8     0.02  -0.01   0.01     0.00   0.01   0.00    -0.01   0.00   0.00
    26   6     0.00   0.00  -0.01     0.00   0.01  -0.02     0.01  -0.01   0.01
    27   1    -0.02   0.01   0.02    -0.10  -0.02   0.11     0.02  -0.01  -0.01
    28   7     0.00   0.01  -0.01     0.00  -0.02   0.01     0.01   0.01  -0.01
    29   6     0.01  -0.01  -0.01     0.00   0.01  -0.02    -0.01   0.00   0.00
    30   8     0.01  -0.01  -0.01     0.01   0.00  -0.01    -0.02   0.00  -0.01
    31   1     0.03  -0.02   0.02     0.00  -0.02   0.05    -0.02   0.01  -0.03
    32   1     0.06   0.02   0.01    -0.01   0.00   0.01     0.00  -0.02   0.01
    33   8     0.01  -0.01   0.01     0.00   0.01   0.00     0.00  -0.01   0.00
    34   8    -0.01   0.02   0.00    -0.03  -0.06   0.01     0.02   0.02   0.00
    35  17     0.00   0.00   0.00     0.01   0.01  -0.01     0.00  -0.01   0.00
    36   1    -0.02   0.05  -0.01     0.29   0.70  -0.13    -0.10  -0.28   0.05
    37   1     0.02  -0.01   0.00    -0.10  -0.01   0.00     0.15   0.02  -0.02
    38   1    -0.05  -0.03   0.02    -0.03  -0.01   0.00     0.08   0.03  -0.02
    39   1    -0.01   0.00   0.01    -0.24  -0.11   0.31     0.09   0.04  -0.12
    40   1    -0.04  -0.06   0.03    -0.01   0.00  -0.01    -0.01   0.00  -0.01
    41   1     0.06  -0.04  -0.03    -0.02   0.00   0.00     0.00   0.01   0.00
    42   8    -0.03   0.00  -0.03     0.00   0.00   0.00     0.00   0.01   0.02
    43   1    -0.05   0.03  -0.05     0.01   0.00   0.00     0.02   0.01   0.01
    44   1     0.01   0.00  -0.01    -0.01   0.01  -0.03     0.02   0.00   0.02
    45   1    -0.01   0.02   0.00    -0.01  -0.06  -0.01     0.01   0.05   0.01
    46   1     0.00   0.01  -0.02     0.00  -0.02   0.05     0.01   0.02  -0.06
                     28                     29                     30
                      A                      A                      A
 Frequencies --    255.0299               258.8721               266.1804
 Red. masses --      1.2242                 1.8203                 1.7289
 Frc consts  --      0.0469                 0.0719                 0.0722
 IR Inten    --    117.2593                24.1951                40.0682
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01     0.02   0.04  -0.04     0.00  -0.03   0.01
     2   6     0.01   0.01   0.00     0.02   0.06  -0.02     0.00  -0.04   0.01
     3   6     0.02   0.00   0.01     0.10   0.01   0.08    -0.06  -0.02  -0.06
     4   1     0.04   0.01   0.03     0.17   0.02   0.08    -0.04   0.00   0.06
     5   1     0.01  -0.02   0.02     0.04  -0.04   0.16     0.01  -0.11  -0.18
     6   1     0.02   0.01   0.01     0.16   0.02   0.08    -0.18   0.07  -0.13
     7   6    -0.01   0.01   0.00    -0.09   0.05  -0.04     0.08  -0.03   0.03
     8   1     0.01   0.03   0.04    -0.04   0.14   0.11     0.08  -0.07   0.01
     9   1    -0.06   0.00  -0.01    -0.30   0.02  -0.05     0.15  -0.04   0.05
    10   1     0.01   0.00  -0.04     0.00  -0.05  -0.19     0.07   0.04   0.07
    11   6     0.00   0.01  -0.01     0.01   0.01  -0.02     0.02   0.00  -0.01
    12   8     0.00   0.01   0.00     0.01   0.00   0.03     0.03   0.00  -0.06
    13   7     0.01   0.00   0.00     0.06  -0.07  -0.01    -0.05   0.05  -0.03
    14   1     0.02  -0.01   0.01     0.11  -0.15   0.14    -0.07   0.10  -0.13
    15   1     0.01  -0.02  -0.02     0.08  -0.19  -0.14    -0.07   0.13   0.06
    16  29    -0.01   0.00   0.01    -0.03   0.01   0.03    -0.04   0.00   0.01
    17   1     0.03  -0.08   0.04     0.01   0.01  -0.02     0.01   0.01   0.00
    18   1    -0.08  -0.31   0.22     0.08   0.21  -0.17     0.06   0.18  -0.13
    19   1    -0.19   0.37   0.06     0.15  -0.29  -0.06     0.12  -0.23  -0.04
    20   6     0.01   0.00   0.00     0.01  -0.02  -0.01     0.00  -0.01   0.00
    21   6     0.00  -0.05   0.03     0.01   0.00  -0.02     0.01   0.01  -0.01
    22   1    -0.06   0.03  -0.05     0.12  -0.05   0.08     0.07  -0.01   0.05
    23   6     0.00  -0.02  -0.01     0.04  -0.01   0.01     0.03   0.00   0.01
    24   1    -0.02  -0.06   0.04     0.08   0.02  -0.06     0.05   0.03  -0.03
    25   8    -0.01   0.01  -0.04    -0.02  -0.02   0.02     0.05  -0.02  -0.01
    26   6     0.00  -0.04   0.05    -0.01   0.00  -0.02    -0.02   0.00  -0.01
    27   1     0.29  -0.01  -0.31    -0.19  -0.01   0.22    -0.16   0.00   0.19
    28   7     0.01   0.02   0.00    -0.01  -0.01  -0.01    -0.04   0.01   0.03
    29   6    -0.01   0.00   0.01    -0.02  -0.01  -0.01     0.02   0.00   0.00
    30   8    -0.02   0.05  -0.02    -0.03   0.00  -0.03     0.03   0.00   0.03
    31   1    -0.01   0.01  -0.05    -0.02  -0.02   0.01     0.08  -0.03   0.02
    32   1     0.08   0.00  -0.04    -0.04  -0.03   0.05    -0.01  -0.01   0.03
    33   8    -0.02  -0.02  -0.01    -0.01  -0.01  -0.02    -0.02  -0.02  -0.02
    34   8    -0.02  -0.02   0.00     0.00   0.01   0.00    -0.02   0.01   0.01
    35  17     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.15   0.22  -0.01    -0.05  -0.08   0.01    -0.01   0.08  -0.02
    37   1     0.45   0.06  -0.04     0.37   0.06  -0.03     0.62   0.08   0.01
    38   1     0.23   0.11  -0.07     0.23   0.12  -0.07     0.23   0.22  -0.08
    39   1    -0.12  -0.05   0.16     0.04   0.02  -0.05    -0.02  -0.02   0.03
    40   1     0.00   0.01   0.00    -0.01   0.05  -0.02     0.02  -0.03   0.00
    41   1     0.00   0.01  -0.01    -0.05   0.05  -0.02     0.06  -0.03   0.00
    42   8     0.00  -0.01   0.00     0.00  -0.04  -0.04     0.06   0.04   0.03
    43   1     0.00  -0.01   0.00    -0.01  -0.08  -0.01     0.11   0.07  -0.01
    44   1     0.03  -0.05   0.07    -0.02   0.01  -0.02    -0.04   0.00  -0.03
    45   1     0.03   0.13   0.05    -0.03   0.02   0.01    -0.06   0.03   0.04
    46   1     0.01   0.05  -0.12     0.00   0.00  -0.05    -0.03   0.01   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    286.2849               311.2090               331.5228
 Red. masses --      2.4358                 5.0990                 3.1168
 Frc consts  --      0.1176                 0.2910                 0.2018
 IR Inten    --    191.2563                26.6943                17.3490
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.02     0.00  -0.06  -0.02     0.00  -0.02  -0.03
     2   6    -0.01   0.00   0.01    -0.05  -0.06   0.01    -0.01  -0.02  -0.01
     3   6    -0.03   0.02   0.01    -0.16   0.07  -0.05    -0.04   0.02  -0.02
     4   1    -0.10   0.00  -0.06    -0.34   0.05  -0.02    -0.08   0.02   0.02
     5   1    -0.04   0.12   0.03    -0.09   0.20  -0.12    -0.02   0.03  -0.04
     6   1     0.02  -0.02   0.04    -0.16   0.11  -0.07    -0.05   0.05  -0.03
     7   6    -0.03   0.00   0.00    -0.06  -0.06   0.05    -0.01  -0.02   0.02
     8   1    -0.06   0.00  -0.03    -0.10  -0.02   0.03    -0.01  -0.01   0.03
     9   1    -0.01   0.00   0.00    -0.04  -0.10   0.08    -0.01  -0.05   0.03
    10   1    -0.06  -0.02   0.03    -0.09  -0.06   0.10    -0.01  -0.01   0.03
    11   6    -0.03   0.01   0.01     0.04  -0.04  -0.05     0.03  -0.01  -0.03
    12   8    -0.05   0.03   0.01     0.04  -0.03  -0.07     0.03  -0.02  -0.03
    13   7     0.02   0.00   0.04     0.02   0.01   0.00     0.00   0.00  -0.03
    14   1     0.02   0.00   0.05     0.04   0.05  -0.07     0.04   0.00  -0.02
    15   1     0.03  -0.01   0.04     0.04   0.07   0.06     0.00   0.00  -0.03
    16  29     0.10   0.00  -0.03     0.12   0.06   0.07    -0.04   0.03   0.07
    17   1    -0.04   0.07   0.00     0.01  -0.15  -0.03    -0.02   0.16  -0.10
    18   1    -0.07   0.02   0.02     0.00   0.15  -0.19    -0.10  -0.33   0.26
    19   1    -0.02   0.02   0.06    -0.03  -0.11  -0.18     0.00   0.19   0.27
    20   6    -0.05   0.02   0.02    -0.03   0.01  -0.08     0.01  -0.06   0.07
    21   6    -0.03   0.05   0.00    -0.02  -0.09  -0.03     0.06   0.08  -0.07
    22   1    -0.11   0.04  -0.05     0.18  -0.08   0.10    -0.14  -0.15  -0.15
    23   6    -0.10   0.05  -0.03     0.11  -0.09   0.01    -0.05  -0.04   0.01
    24   1    -0.13   0.10  -0.01     0.20  -0.14  -0.08    -0.14  -0.13   0.17
    25   8     0.00  -0.01   0.03    -0.14  -0.02   0.05    -0.06   0.09   0.09
    26   6    -0.03   0.02  -0.02    -0.05  -0.07   0.02     0.08   0.08  -0.12
    27   1    -0.08   0.01   0.04    -0.04   0.08   0.06     0.06  -0.16  -0.17
    28   7    -0.01  -0.12   0.03    -0.02   0.01  -0.07     0.06  -0.07   0.00
    29   6    -0.01   0.01  -0.01    -0.11  -0.02   0.01     0.02   0.03  -0.08
    30   8     0.00  -0.02   0.02    -0.17   0.10  -0.08     0.00  -0.10  -0.11
    31   1     0.01  -0.02   0.05    -0.20   0.01  -0.04    -0.18   0.04   0.09
    32   1    -0.12   0.02  -0.07     0.09  -0.06   0.08     0.00   0.03   0.08
    33   8    -0.03  -0.03  -0.04    -0.01   0.02   0.01     0.00   0.01  -0.01
    34   8     0.00   0.01   0.00     0.01   0.00  -0.01     0.04  -0.03   0.00
    35  17    -0.01   0.01   0.00     0.00  -0.02   0.02     0.00  -0.01   0.00
    36   1    -0.07  -0.01  -0.02     0.07  -0.08   0.05    -0.09  -0.01  -0.07
    37   1     0.60   0.03   0.09    -0.01   0.07  -0.12     0.04  -0.01   0.05
    38   1     0.28   0.31  -0.11     0.00  -0.11   0.00     0.00   0.08  -0.01
    39   1     0.04   0.03  -0.06    -0.03   0.06   0.01     0.11   0.07  -0.15
    40   1    -0.02  -0.01   0.01    -0.06  -0.06   0.01    -0.02  -0.02  -0.01
    41   1    -0.01   0.00   0.02     0.03  -0.06  -0.03     0.02  -0.02  -0.03
    42   8    -0.06  -0.03  -0.01     0.07   0.03  -0.03     0.07   0.02  -0.01
    43   1    -0.11  -0.02   0.00     0.11   0.07  -0.07     0.11   0.03  -0.03
    44   1    -0.06   0.02  -0.05    -0.01  -0.02   0.08     0.03   0.09  -0.16
    45   1    -0.03  -0.32  -0.07     0.00   0.14   0.00    -0.01  -0.28  -0.09
    46   1     0.01  -0.16   0.25    -0.03   0.04  -0.21     0.09  -0.12   0.23
                     34                     35                     36
                      A                      A                      A
 Frequencies --    363.0163               372.7653               391.8505
 Red. masses --      3.0910                 3.2806                 1.4581
 Frc consts  --      0.2400                 0.2686                 0.1319
 IR Inten    --      8.1088                15.5686                74.8132
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.00   0.03    -0.06  -0.02  -0.04     0.00   0.00   0.01
     2   6     0.05  -0.05   0.05    -0.04   0.01  -0.05     0.00   0.00   0.01
     3   6    -0.10   0.11  -0.05     0.04  -0.05   0.03     0.00   0.00   0.00
     4   1    -0.40   0.06  -0.11     0.18  -0.02   0.09     0.00   0.00  -0.01
     5   1    -0.01   0.39  -0.14    -0.01  -0.20   0.08     0.00   0.00   0.00
     6   1    -0.08   0.10  -0.04     0.05  -0.01   0.01    -0.01  -0.01   0.00
     7   6    -0.10  -0.08   0.05     0.04   0.04  -0.01     0.00   0.00   0.00
     8   1    -0.21   0.04  -0.03     0.10  -0.01   0.04     0.00   0.00  -0.01
     9   1    -0.10  -0.10   0.06     0.04   0.02   0.00     0.00   0.01  -0.01
    10   1    -0.18  -0.22   0.13     0.08   0.12  -0.05     0.00   0.00  -0.01
    11   6     0.10   0.03   0.00    -0.06  -0.04  -0.02     0.00   0.00   0.00
    12   8     0.07   0.08   0.09    -0.03  -0.07  -0.08     0.00   0.00   0.01
    13   7     0.06   0.00  -0.03    -0.02   0.00   0.02     0.00   0.00   0.00
    14   1     0.09  -0.01   0.00     0.00   0.02   0.00    -0.01   0.00   0.00
    15   1     0.03  -0.02  -0.04     0.01   0.02   0.03     0.00   0.00   0.00
    16  29    -0.04  -0.01   0.00     0.02   0.03   0.04     0.01   0.00  -0.01
    17   1     0.02   0.03   0.10     0.03   0.04   0.15    -0.02   0.03   0.00
    18   1     0.12   0.01   0.06     0.17   0.02   0.08     0.14  -0.17   0.08
    19   1     0.05  -0.03   0.01     0.07  -0.03   0.01     0.03  -0.06  -0.02
    20   6     0.06   0.00   0.04     0.08   0.01   0.06     0.04  -0.08  -0.02
    21   6     0.00   0.03   0.08     0.00   0.04   0.13    -0.02   0.03   0.00
    22   1    -0.07   0.17   0.02    -0.11   0.25   0.03     0.05   0.03   0.07
    23   6    -0.06   0.11   0.00    -0.10   0.16  -0.01     0.06   0.01   0.06
    24   1    -0.08   0.22  -0.03    -0.14   0.34  -0.05     0.11  -0.09   0.05
    25   8     0.03  -0.07  -0.06    -0.01  -0.12  -0.07    -0.01   0.00  -0.04
    26   6     0.00  -0.02   0.01     0.01  -0.04   0.01    -0.04   0.03  -0.02
    27   1     0.04  -0.02   0.01     0.06  -0.02   0.03     0.02  -0.16  -0.17
    28   7     0.02   0.00  -0.03     0.05  -0.03  -0.09    -0.05   0.02  -0.01
    29   6    -0.01  -0.04  -0.03    -0.05  -0.07  -0.06    -0.04   0.03  -0.01
    30   8     0.00  -0.05  -0.01    -0.04  -0.06  -0.06    -0.01   0.03   0.03
    31   1     0.10  -0.08   0.01     0.08  -0.15   0.04     0.09  -0.07   0.17
    32   1    -0.08   0.03  -0.13    -0.13   0.03  -0.21     0.11   0.08   0.13
    33   8     0.01   0.00   0.01     0.00   0.02   0.03     0.00   0.00   0.00
    34   8    -0.01   0.02   0.01    -0.01   0.02   0.02     0.02  -0.04   0.06
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05   0.04  -0.02    -0.14   0.10  -0.08    -0.48   0.37  -0.35
    37   1     0.00   0.04  -0.10     0.03   0.12  -0.25     0.00  -0.01   0.01
    38   1    -0.02  -0.12   0.02    -0.01  -0.26   0.03     0.01   0.01   0.00
    39   1     0.01  -0.01  -0.01     0.06   0.03  -0.08     0.32   0.05  -0.38
    40   1     0.07  -0.07   0.06    -0.06   0.03  -0.06     0.00   0.00   0.01
    41   1     0.15   0.01   0.06    -0.09  -0.03  -0.07     0.00   0.01   0.01
    42   8     0.00  -0.05  -0.11     0.03   0.05   0.07    -0.01  -0.01   0.00
    43   1    -0.15  -0.06  -0.05     0.17   0.08   0.01    -0.02  -0.01   0.00
    44   1     0.04  -0.05   0.04     0.09  -0.08   0.06    -0.06   0.03  -0.03
    45   1     0.04   0.08   0.00     0.09   0.06  -0.05    -0.06   0.03   0.00
    46   1     0.03   0.02  -0.12     0.06  -0.01  -0.19    -0.04   0.02  -0.03
                     37                     38                     39
                      A                      A                      A
 Frequencies --    403.8931               405.3360               413.7012
 Red. masses --      1.3960                 1.4525                 2.9530
 Frc consts  --      0.1342                 0.1406                 0.2978
 IR Inten    --     88.2223                39.2203                 5.5839
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00  -0.01     0.03  -0.10   0.00
     2   6     0.00   0.00  -0.01     0.00  -0.01  -0.01     0.12  -0.04  -0.11
     3   6     0.00   0.01   0.00     0.00   0.01   0.00     0.12   0.15  -0.04
     4   1     0.00   0.01   0.01    -0.01   0.01   0.01    -0.05   0.15   0.09
     5   1     0.00   0.01   0.01     0.00   0.01   0.00     0.09   0.24   0.02
     6   1     0.02   0.02   0.00     0.01   0.02  -0.01     0.27   0.30  -0.09
     7   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.11  -0.05   0.05
     8   1    -0.01   0.01   0.01    -0.01   0.01   0.01    -0.27   0.23   0.03
     9   1     0.00  -0.02   0.01     0.00  -0.02   0.01    -0.17  -0.22   0.14
    10   1    -0.01   0.00   0.01    -0.01   0.00   0.01    -0.21  -0.18   0.17
    11   6    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.07  -0.09   0.04
    12   8    -0.01   0.00  -0.01    -0.01   0.00  -0.01    -0.08  -0.05  -0.07
    13   7     0.01   0.01   0.01     0.01   0.00   0.00     0.08   0.03   0.07
    14   1     0.02   0.00   0.02     0.02   0.00   0.01     0.09   0.11  -0.07
    15   1     0.01   0.00   0.01     0.00   0.00  -0.01     0.07   0.14   0.17
    16  29     0.01   0.00   0.01    -0.01   0.00   0.01    -0.02  -0.01  -0.02
    17   1    -0.02   0.06   0.02     0.02  -0.09   0.02    -0.01   0.00  -0.02
    18   1     0.15  -0.13   0.09    -0.11   0.19  -0.11    -0.02  -0.01  -0.01
    19   1     0.04  -0.05   0.00    -0.05   0.05  -0.05    -0.01   0.00   0.00
    20   6     0.05  -0.06   0.00    -0.03   0.08   0.00    -0.01   0.00  -0.01
    21   6    -0.02   0.05   0.02     0.01  -0.07   0.02     0.00   0.00  -0.02
    22   1     0.02   0.07   0.06    -0.03   0.01  -0.04     0.01  -0.03   0.00
    23   6     0.03   0.05   0.06    -0.03  -0.01  -0.06     0.01  -0.02   0.00
    24   1     0.06  -0.01   0.05    -0.06   0.09  -0.08     0.02  -0.04   0.01
    25   8     0.01  -0.05  -0.01    -0.01   0.02  -0.01     0.01   0.01  -0.01
    26   6    -0.03   0.02  -0.03     0.04  -0.05   0.04     0.00   0.01   0.00
    27   1     0.02  -0.14  -0.14     0.02   0.18   0.16    -0.01  -0.01  -0.01
    28   7    -0.03   0.04  -0.05     0.05   0.03   0.01     0.00  -0.01   0.01
    29   6    -0.03  -0.01  -0.02     0.03  -0.01   0.00     0.00   0.01   0.02
    30   8    -0.01  -0.01   0.01     0.00   0.01  -0.04     0.01   0.01   0.03
    31   1     0.03  -0.01  -0.06    -0.02  -0.02   0.06     0.03   0.01   0.00
    32   1     0.07   0.08   0.08    -0.07  -0.09  -0.16     0.01   0.00   0.03
    33   8     0.00  -0.03  -0.04     0.00  -0.03  -0.04     0.00   0.01   0.00
    34   8    -0.01   0.03  -0.03     0.01  -0.02   0.04     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.21  -0.18   0.16    -0.26   0.22  -0.20    -0.02   0.01  -0.02
    37   1    -0.22  -0.26   0.52    -0.20  -0.22   0.45     0.03   0.04  -0.08
    38   1     0.03   0.51  -0.06     0.02   0.44  -0.05    -0.01  -0.07   0.00
    39   1    -0.15  -0.05   0.19     0.18   0.06  -0.22     0.02  -0.02  -0.01
    40   1     0.00   0.00  -0.01     0.00   0.00  -0.01     0.12  -0.02  -0.12
    41   1     0.00  -0.01  -0.01     0.00   0.00  -0.01     0.01  -0.14  -0.11
    42   8     0.00   0.00   0.01     0.01   0.00   0.01     0.00   0.08   0.11
    43   1     0.02   0.01   0.00     0.02   0.01   0.00     0.10   0.26  -0.05
    44   1    -0.02   0.03  -0.02     0.09  -0.08   0.07    -0.02   0.03   0.00
    45   1    -0.01   0.03  -0.05     0.09   0.04   0.01     0.00  -0.03   0.00
    46   1    -0.06   0.03  -0.02     0.00   0.03   0.01     0.02  -0.01   0.03
                     40                     41                     42
                      A                      A                      A
 Frequencies --    454.8409               464.2018               473.4088
 Red. masses --      3.0921                 2.5286                 3.2995
 Frc consts  --      0.3769                 0.3210                 0.4357
 IR Inten    --      7.9052                21.5011                18.8042
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.03  -0.12   0.10     0.00   0.03  -0.02
     2   6    -0.01   0.00   0.01     0.04   0.11   0.14     0.01  -0.03  -0.04
     3   6    -0.01  -0.01   0.00     0.02  -0.02  -0.01     0.02   0.02   0.00
     4   1     0.00  -0.01   0.00     0.12  -0.03  -0.13    -0.02   0.02   0.03
     5   1    -0.01  -0.01   0.00     0.08  -0.06  -0.10     0.00   0.04   0.03
     6   1    -0.02  -0.01   0.00    -0.14  -0.16   0.03     0.08   0.07  -0.02
     7   6     0.00   0.00   0.00    -0.05   0.10  -0.08     0.01  -0.03   0.02
     8   1     0.01  -0.01   0.00    -0.10   0.05  -0.19     0.00   0.01   0.05
     9   1     0.01   0.01   0.00    -0.13   0.32  -0.22     0.02  -0.10   0.07
    10   1     0.01   0.01  -0.01    -0.05  -0.17  -0.14    -0.01   0.02   0.05
    11   6     0.00   0.00   0.00     0.07  -0.14   0.04    -0.02   0.04   0.00
    12   8     0.00   0.00   0.00     0.01   0.01  -0.08    -0.01   0.00   0.03
    13   7     0.00   0.00   0.00    -0.03   0.00   0.07    -0.01  -0.01  -0.03
    14   1     0.01   0.00   0.01    -0.12   0.13  -0.19    -0.04  -0.04   0.01
    15   1     0.01   0.00   0.00    -0.06   0.20   0.28    -0.01  -0.04  -0.06
    16  29     0.00   0.00   0.00     0.00   0.01   0.00     0.04   0.00  -0.03
    17   1     0.17   0.06  -0.12     0.03   0.00   0.01     0.15  -0.01   0.03
    18   1    -0.19  -0.03   0.10     0.00   0.00   0.02    -0.02  -0.01   0.10
    19   1     0.22   0.10   0.37     0.04   0.01   0.05     0.18   0.03   0.23
    20   6     0.05   0.04   0.12     0.02   0.01   0.03     0.09   0.02   0.11
    21   6     0.17   0.06  -0.12     0.03   0.00   0.00     0.12   0.00   0.00
    22   1    -0.03  -0.41  -0.22    -0.01  -0.02  -0.03    -0.04  -0.11  -0.11
    23   6    -0.04  -0.11  -0.06    -0.01   0.00  -0.01    -0.01  -0.03  -0.03
    24   1    -0.19  -0.04   0.09    -0.03   0.03   0.01    -0.13   0.09   0.06
    25   8     0.00  -0.12  -0.10    -0.01   0.00   0.01    -0.04   0.00   0.02
    26   6     0.00   0.06  -0.01     0.00  -0.01   0.00    -0.03  -0.04  -0.02
    27   1    -0.08   0.02   0.20     0.01   0.00   0.04     0.01   0.00   0.15
    28   7     0.04   0.01  -0.06    -0.04   0.03   0.03    -0.21   0.14   0.17
    29   6    -0.10  -0.03   0.07     0.00  -0.01  -0.01     0.02  -0.03  -0.06
    30   8    -0.07   0.11   0.12     0.00  -0.02  -0.03    -0.01  -0.08  -0.12
    31   1     0.19  -0.09  -0.01    -0.03  -0.01   0.00    -0.12  -0.02  -0.02
    32   1    -0.20  -0.13   0.04    -0.02  -0.02  -0.03    -0.08  -0.09  -0.08
    33   8     0.00  -0.01   0.00     0.00   0.00  -0.01     0.00   0.01   0.00
    34   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   1    -0.05   0.02  -0.02     0.00   0.00   0.00     0.01   0.00   0.01
    37   1    -0.08  -0.04   0.07     0.01  -0.01   0.03    -0.02   0.01  -0.01
    38   1    -0.02   0.05   0.00    -0.02   0.03   0.00     0.00  -0.01   0.00
    39   1     0.02  -0.10   0.02     0.00   0.02  -0.01    -0.01   0.09  -0.03
    40   1    -0.01   0.00   0.01     0.07   0.13   0.13     0.01  -0.04  -0.04
    41   1     0.00   0.01   0.00    -0.08  -0.17  -0.05     0.02   0.04   0.03
    42   8     0.00   0.00   0.00    -0.01  -0.02  -0.07    -0.02   0.01   0.03
    43   1     0.00  -0.01   0.00    -0.20   0.33  -0.23     0.03  -0.08   0.07
    44   1    -0.07   0.28   0.04    -0.02  -0.02  -0.03    -0.15  -0.09  -0.15
    45   1     0.05   0.01  -0.06    -0.04   0.07   0.05    -0.29   0.39   0.31
    46   1     0.05   0.01  -0.06    -0.07   0.04  -0.01    -0.29   0.20  -0.12
                     43                     44                     45
                      A                      A                      A
 Frequencies --    547.7365               561.3321               573.7245
 Red. masses --      4.3352                 2.8206                 4.4602
 Frc consts  --      0.7663                 0.5236                 0.8650
 IR Inten    --     14.5208                39.1741                29.0902
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.08   0.01     0.08  -0.04  -0.10    -0.02   0.01   0.03
     2   6    -0.08  -0.01  -0.01    -0.06   0.03   0.06     0.01   0.00  -0.01
     3   6    -0.10  -0.05   0.05    -0.12  -0.06   0.03     0.02   0.01  -0.01
     4   1    -0.09  -0.05   0.03    -0.09  -0.06  -0.02     0.02   0.01   0.00
     5   1    -0.11  -0.05   0.05    -0.06  -0.07  -0.06     0.01   0.01   0.01
     6   1    -0.10  -0.06   0.05    -0.25  -0.12   0.04     0.04   0.02  -0.01
     7   6     0.01   0.01   0.00    -0.01   0.05  -0.02     0.00  -0.01   0.00
     8   1     0.09  -0.09   0.04     0.06  -0.08  -0.03    -0.01   0.01   0.00
     9   1     0.06   0.02   0.01    -0.01   0.16  -0.09     0.00  -0.03   0.02
    10   1     0.06   0.15  -0.03     0.04   0.05  -0.10    -0.01  -0.01   0.02
    11   6    -0.01   0.04  -0.08    -0.01  -0.09   0.05     0.00   0.03  -0.02
    12   8     0.05  -0.09  -0.13    -0.08   0.04   0.06     0.02  -0.02  -0.02
    13   7     0.24   0.12   0.31     0.19   0.04  -0.11    -0.03  -0.01   0.03
    14   1     0.37   0.12   0.34     0.39  -0.06   0.11    -0.12   0.02  -0.05
    15   1     0.40   0.11   0.25     0.17  -0.15  -0.29    -0.01   0.06   0.10
    16  29    -0.04  -0.01  -0.03     0.00  -0.01  -0.01     0.01   0.01   0.00
    17   1     0.02  -0.01   0.00    -0.02   0.02  -0.02    -0.15   0.14  -0.13
    18   1     0.00   0.00   0.01    -0.01  -0.01  -0.01    -0.07  -0.02  -0.09
    19   1     0.02   0.00   0.02    -0.01   0.00  -0.01    -0.13  -0.02  -0.13
    20   6     0.01   0.00   0.01    -0.02   0.00  -0.02    -0.11  -0.02  -0.11
    21   6     0.01   0.00   0.00    -0.01   0.01  -0.02    -0.07   0.07  -0.08
    22   1     0.00  -0.02  -0.01     0.01  -0.01   0.01     0.05  -0.01   0.06
    23   6     0.00  -0.01   0.00     0.00   0.00   0.01     0.01   0.03   0.04
    24   1    -0.01   0.00   0.00     0.02  -0.03   0.00     0.09  -0.13   0.02
    25   8     0.01   0.02   0.01     0.01  -0.02  -0.02    -0.01  -0.14  -0.13
    26   6    -0.02   0.00   0.01     0.01   0.02   0.01     0.12   0.11   0.06
    27   1     0.00   0.00   0.02    -0.02  -0.01  -0.02    -0.11  -0.03  -0.14
    28   7    -0.04   0.00   0.02     0.01   0.01   0.06     0.15   0.12   0.26
    29   6     0.01   0.01   0.00     0.00  -0.01   0.01    -0.03  -0.08   0.04
    30   8     0.01  -0.01   0.00    -0.02  -0.02  -0.01    -0.12  -0.10  -0.10
    31   1     0.00   0.02   0.00     0.04  -0.01   0.00     0.21  -0.11  -0.02
    32   1    -0.01  -0.01  -0.01     0.00   0.02   0.04     0.04   0.14   0.21
    33   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.00  -0.02
    37   1    -0.02   0.02  -0.02    -0.01   0.00  -0.01     0.05   0.03  -0.04
    38   1     0.00  -0.01  -0.01     0.01  -0.01   0.00     0.00  -0.02   0.00
    39   1     0.01  -0.02   0.00     0.01  -0.04   0.01     0.05  -0.24   0.07
    40   1    -0.09  -0.02   0.00    -0.15   0.05   0.04     0.03  -0.01   0.00
    41   1     0.00   0.09   0.04     0.10  -0.09  -0.28    -0.02   0.03   0.08
    42   8     0.01  -0.03  -0.08     0.02   0.06   0.11    -0.01  -0.01  -0.03
    43   1     0.08  -0.33   0.09     0.06   0.46  -0.17     0.00  -0.16   0.07
    44   1    -0.04  -0.02  -0.02    -0.01   0.03   0.00     0.10   0.23   0.09
    45   1    -0.04   0.05   0.05    -0.04   0.07   0.10     0.05   0.00   0.22
    46   1    -0.01   0.02  -0.04     0.05   0.02  -0.01     0.14   0.10   0.37
                     46                     47                     48
                      A                      A                      A
 Frequencies --    606.5571               608.2782               631.4748
 Red. masses --      1.1257                 2.1786                 1.4531
 Frc consts  --      0.2440                 0.4749                 0.3414
 IR Inten    --    287.6985                35.7866                72.2328
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.05   0.03     0.03  -0.02  -0.02
     2   6    -0.01   0.00  -0.01     0.10   0.03   0.16     0.01   0.01   0.03
     3   6     0.00   0.00   0.00     0.02   0.02  -0.01    -0.02  -0.01   0.01
     4   1     0.00   0.00   0.01    -0.05  -0.01  -0.11    -0.02  -0.01  -0.02
     5   1    -0.01  -0.01   0.02     0.17   0.11  -0.21     0.01   0.00  -0.04
     6   1     0.01   0.00   0.00    -0.18  -0.07   0.00    -0.07  -0.03   0.01
     7   6     0.00   0.00   0.00     0.01  -0.02   0.01     0.00   0.01   0.00
     8   1     0.00   0.00   0.01    -0.06  -0.02  -0.08    -0.01  -0.01  -0.02
     9   1     0.01  -0.01   0.01    -0.07   0.14  -0.09    -0.02   0.07  -0.03
    10   1     0.00   0.02   0.00    -0.01  -0.26  -0.02     0.00  -0.03  -0.03
    11   6     0.01   0.00   0.00    -0.08   0.02  -0.01    -0.02   0.01  -0.01
    12   8     0.00   0.01   0.01    -0.03  -0.08  -0.13    -0.03   0.01   0.02
    13   7     0.00  -0.01   0.01     0.00   0.05  -0.08     0.06  -0.07  -0.02
    14   1    -0.01   0.01  -0.02     0.13  -0.09   0.22    -0.14   0.04  -0.27
    15   1     0.02   0.03   0.03    -0.14  -0.22  -0.30     0.18   0.17   0.17
    16  29     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    17   1    -0.01   0.03  -0.02    -0.01   0.01  -0.01     0.02  -0.04   0.03
    18   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.02   0.00   0.01
    21   6     0.00   0.02  -0.02     0.00   0.01   0.00     0.00  -0.03   0.02
    22   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   6     0.00   0.01   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    24   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.01   0.02   0.00
    25   8     0.03  -0.04   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    26   6     0.01   0.01   0.01     0.00   0.00  -0.01    -0.01   0.00   0.01
    27   1    -0.03  -0.02  -0.02    -0.01   0.00  -0.01     0.04   0.02   0.02
    28   7     0.02   0.00   0.01     0.01  -0.03   0.01    -0.03   0.11  -0.05
    29   6     0.01  -0.02   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.02   0.00     0.00   0.01   0.00    -0.01  -0.01  -0.01
    31   1    -0.10   0.03  -0.23    -0.02   0.00  -0.03     0.00   0.00  -0.02
    32   1    -0.01   0.02   0.03    -0.01   0.01   0.01     0.02  -0.03  -0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    34   8    -0.03  -0.05   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.17   0.06   0.06     0.03   0.01   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.03  -0.01   0.01     0.08   0.04  -0.06
    38   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.01  -0.05   0.00
    39   1    -0.18   0.88  -0.26    -0.03   0.12  -0.04    -0.01   0.03  -0.01
    40   1    -0.01   0.00  -0.01     0.09   0.02   0.17    -0.03   0.03   0.02
    41   1    -0.01   0.00   0.00     0.12   0.05   0.04     0.03  -0.01   0.00
    42   8     0.01   0.00   0.00    -0.06   0.03   0.03    -0.01   0.04   0.01
    43   1    -0.01   0.02  -0.02     0.16  -0.47   0.28     0.21  -0.35   0.20
    44   1     0.00   0.04   0.01     0.00   0.00  -0.01     0.01  -0.01   0.02
    45   1     0.00   0.01   0.02    -0.05   0.07   0.07     0.19  -0.33  -0.31
    46   1     0.03   0.00   0.00     0.06  -0.01  -0.11    -0.25   0.02   0.47
                     49                     50                     51
                      A                      A                      A
 Frequencies --    650.2325               696.7657               757.3009
 Red. masses --      1.4432                 1.9386                 4.7614
 Frc consts  --      0.3595                 0.5545                 1.6089
 IR Inten    --      2.1426               195.0656                91.0049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.07  -0.01    -0.03  -0.11   0.01    -0.01   0.01  -0.01
     2   6    -0.01   0.01  -0.01    -0.03   0.00  -0.05     0.01   0.00   0.02
     3   6    -0.01  -0.01   0.01     0.01   0.00  -0.01     0.01   0.01   0.00
     4   1     0.01   0.00   0.01     0.05   0.01   0.03     0.00   0.00  -0.02
     5   1    -0.02  -0.03   0.02    -0.05  -0.05   0.07     0.03   0.01  -0.03
     6   1    -0.01  -0.01   0.01     0.09   0.03  -0.01    -0.03  -0.01   0.00
     7   6    -0.01   0.03  -0.01    -0.01   0.03  -0.01     0.00  -0.01   0.01
     8   1    -0.01   0.02  -0.02    -0.01   0.05   0.00    -0.01  -0.01  -0.01
     9   1    -0.02   0.04  -0.02     0.00  -0.01   0.01    -0.01   0.02  -0.01
    10   1     0.00   0.01  -0.02    -0.02   0.05   0.00     0.00  -0.05   0.00
    11   6     0.00  -0.01  -0.01     0.07  -0.10   0.03    -0.02   0.02  -0.04
    12   8    -0.02   0.04   0.05    -0.01   0.08   0.04    -0.02  -0.01   0.02
    13   7     0.03  -0.07   0.00    -0.07   0.11   0.04    -0.01  -0.02   0.01
    14   1    -0.13   0.07  -0.29     0.36  -0.01   0.38    -0.04   0.01  -0.05
    15   1     0.11   0.20   0.23    -0.33  -0.25  -0.24     0.02   0.04   0.05
    16  29     0.00   0.01  -0.01     0.01  -0.01   0.00     0.01   0.01   0.01
    17   1    -0.01   0.03  -0.02     0.01  -0.02   0.01     0.01  -0.16   0.05
    18   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.02   0.08  -0.03
    19   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.08   0.03  -0.08
    20   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.00   0.04
    21   6     0.00   0.02  -0.01     0.00  -0.01   0.00    -0.02  -0.08   0.07
    22   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.04  -0.08  -0.05
    23   6    -0.01   0.01   0.00     0.00  -0.01   0.00     0.03  -0.11  -0.08
    24   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.07  -0.13  -0.12
    25   8    -0.01   0.01   0.01     0.01   0.00  -0.01     0.20   0.05  -0.02
    26   6     0.01  -0.01  -0.01    -0.01   0.01   0.02    -0.09   0.14   0.09
    27   1    -0.03  -0.01  -0.02     0.01   0.01   0.01     0.19   0.11   0.11
    28   7     0.02  -0.09   0.04    -0.02   0.03  -0.01     0.00  -0.04  -0.01
    29   6     0.00   0.00  -0.01     0.00   0.01   0.01    -0.16   0.29  -0.09
    30   8     0.01   0.01   0.02    -0.01  -0.01  -0.01    -0.13  -0.22   0.00
    31   1    -0.01   0.00   0.03     0.03   0.02  -0.03     0.57   0.19   0.02
    32   1    -0.02   0.02   0.02     0.00  -0.01   0.00     0.05  -0.12  -0.10
    33   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    35  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01  -0.01   0.00     0.00   0.01   0.00     0.07  -0.02   0.03
    37   1    -0.05  -0.03   0.06     0.01   0.01  -0.03    -0.02  -0.01   0.02
    38   1     0.00   0.06  -0.01     0.00  -0.03   0.01     0.00   0.02   0.00
    39   1     0.01  -0.05   0.02     0.00   0.02  -0.01    -0.06   0.18  -0.04
    40   1    -0.04   0.03  -0.02    -0.01   0.00  -0.05     0.00   0.01   0.02
    41   1    -0.01  -0.07  -0.01    -0.04  -0.16  -0.13    -0.01   0.02   0.04
    42   8     0.01   0.06  -0.01     0.02   0.06  -0.07     0.03  -0.01   0.00
    43   1     0.28  -0.48   0.24     0.26  -0.46   0.19     0.07   0.07  -0.07
    44   1    -0.01   0.00  -0.03    -0.01   0.01   0.02    -0.03   0.02   0.09
    45   1    -0.16   0.28   0.25     0.06  -0.10  -0.09    -0.03   0.04   0.03
    46   1     0.18  -0.01  -0.39    -0.03   0.00   0.13     0.21  -0.02  -0.12
                     52                     53                     54
                      A                      A                      A
 Frequencies --    769.9193               775.9462               851.8191
 Red. masses --      3.8254                 3.7993                 3.0615
 Frc consts  --      1.3360                 1.3478                 1.3088
 IR Inten    --     27.9021               103.5970                 6.4493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00  -0.03     0.04   0.01   0.04     0.10  -0.19   0.09
     2   6     0.03   0.02   0.07    -0.04  -0.02  -0.09     0.05  -0.09  -0.06
     3   6     0.03   0.02  -0.01    -0.04  -0.02   0.01    -0.08  -0.06   0.03
     4   1     0.01   0.01  -0.06    -0.02  -0.01   0.08    -0.14  -0.05   0.16
     5   1     0.11   0.04  -0.11    -0.14  -0.05   0.14    -0.16  -0.05   0.14
     6   1    -0.09  -0.03   0.00     0.11   0.04   0.00     0.07   0.04   0.01
     7   6     0.01  -0.03   0.02    -0.01   0.03  -0.03     0.00   0.21  -0.05
     8   1    -0.02  -0.04  -0.04     0.03   0.04   0.05    -0.13   0.42  -0.08
     9   1    -0.04   0.07  -0.05     0.05  -0.09   0.06    -0.09   0.15  -0.03
    10   1     0.01  -0.16  -0.01    -0.01   0.21   0.01    -0.07   0.08   0.01
    11   6    -0.07   0.03  -0.15     0.08  -0.03   0.20    -0.08   0.19  -0.09
    12   8    -0.09  -0.02   0.09     0.13   0.02  -0.14     0.02  -0.06   0.01
    13   7    -0.04   0.00   0.05     0.05  -0.03  -0.08     0.01   0.03  -0.03
    14   1     0.00   0.01   0.04    -0.05  -0.02  -0.12     0.18   0.07  -0.05
    15   1    -0.01   0.01   0.05     0.06   0.02  -0.03    -0.36  -0.05   0.00
    16  29     0.01   0.00   0.00     0.00   0.01   0.02     0.00   0.00   0.00
    17   1     0.12  -0.01  -0.02     0.08  -0.03  -0.01     0.00   0.00   0.00
    18   1    -0.05  -0.08   0.03    -0.03  -0.04   0.02     0.00   0.00   0.00
    19   1     0.12  -0.02   0.13     0.07  -0.01   0.08     0.00   0.00   0.00
    20   6    -0.02   0.01  -0.03    -0.01   0.00  -0.02     0.00   0.00   0.00
    21   6     0.02   0.08  -0.08     0.01   0.05  -0.04     0.00   0.00   0.00
    22   1     0.03  -0.11  -0.02     0.03  -0.09  -0.02     0.00   0.00   0.00
    23   6    -0.01   0.06   0.03     0.00   0.02   0.01     0.00   0.00   0.00
    24   1    -0.03   0.00   0.09    -0.01  -0.02   0.05     0.00   0.00   0.00
    25   8     0.07   0.08  -0.04     0.08   0.06  -0.03     0.00   0.00   0.00
    26   6    -0.08  -0.04   0.13    -0.07  -0.01   0.10     0.00   0.00   0.00
    27   1    -0.19  -0.10  -0.06    -0.11  -0.05  -0.03     0.00   0.00   0.00
    28   7    -0.06  -0.06  -0.09    -0.04  -0.05  -0.07     0.00   0.00   0.00
    29   6     0.14  -0.08   0.21     0.07  -0.02   0.13     0.00   0.00   0.00
    30   8    -0.05  -0.06  -0.11    -0.05  -0.07  -0.08     0.00   0.00   0.00
    31   1    -0.04   0.21  -0.34     0.05   0.17  -0.24    -0.01   0.00  -0.01
    32   1    -0.10   0.11   0.19    -0.06   0.06   0.12     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.09   0.08  -0.06    -0.05   0.05  -0.03     0.00   0.00   0.00
    37   1    -0.02  -0.01   0.01    -0.01  -0.01   0.02    -0.01   0.00  -0.01
    38   1     0.00   0.00   0.00    -0.01   0.02   0.00     0.01  -0.01   0.00
    39   1     0.07  -0.14   0.00     0.04  -0.07  -0.01     0.00   0.00   0.00
    40   1    -0.01   0.03   0.06     0.02  -0.04  -0.07     0.03  -0.02  -0.09
    41   1    -0.02   0.03   0.06     0.03  -0.03  -0.08     0.34  -0.09   0.39
    42   8     0.10  -0.02  -0.03    -0.15   0.02   0.05     0.00  -0.04   0.04
    43   1     0.33   0.17  -0.24    -0.48  -0.21   0.33    -0.06   0.07  -0.02
    44   1    -0.14   0.10   0.15    -0.09   0.07   0.13     0.00   0.00   0.00
    45   1     0.11  -0.01  -0.09     0.07   0.00  -0.05     0.00  -0.01  -0.01
    46   1     0.00  -0.05  -0.14     0.03  -0.04  -0.13     0.01   0.00   0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --    886.6784               927.1052               930.2354
 Red. masses --      2.1121                 2.1660                 1.7979
 Frc consts  --      0.9783                 1.0969                 0.9167
 IR Inten    --     13.9056                35.1741               148.2930
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.06   0.14   0.06     0.04   0.08   0.03
     2   6     0.00   0.00   0.00     0.07  -0.04  -0.03     0.04  -0.03  -0.01
     3   6     0.00   0.00   0.00    -0.06  -0.06   0.04    -0.03  -0.04   0.03
     4   1     0.00   0.00   0.00    -0.21  -0.07   0.11    -0.13  -0.04   0.06
     5   1     0.00   0.00   0.00    -0.04   0.04   0.03    -0.02   0.03   0.01
     6   1     0.00   0.00   0.00    -0.02   0.02   0.01    -0.02   0.01   0.01
     7   6     0.00   0.00   0.00     0.01   0.08  -0.06     0.00   0.04  -0.04
     8   1     0.00  -0.01   0.00    -0.03   0.30   0.06    -0.02   0.18   0.04
     9   1     0.00   0.00   0.00     0.04  -0.20   0.11     0.02  -0.12   0.07
    10   1     0.00   0.00   0.00    -0.07   0.21   0.09    -0.04   0.13   0.05
    11   6     0.00   0.00   0.00     0.01  -0.13   0.01     0.00  -0.07   0.01
    12   8     0.00   0.00   0.00    -0.08   0.00  -0.01    -0.04   0.00  -0.01
    13   7     0.00   0.00   0.00    -0.02  -0.01   0.00    -0.02  -0.01   0.00
    14   1     0.00   0.00  -0.01    -0.29  -0.08   0.05    -0.15  -0.04   0.02
    15   1     0.01   0.01   0.01     0.00  -0.03  -0.03     0.02  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.29   0.21  -0.03     0.02   0.01  -0.01    -0.04   0.00   0.01
    18   1     0.27   0.13   0.08    -0.12  -0.02  -0.07     0.17   0.03   0.10
    19   1    -0.11   0.00  -0.15    -0.03   0.02  -0.01     0.04  -0.02   0.01
    20   6     0.07   0.02   0.10    -0.02  -0.02  -0.03     0.03   0.04   0.04
    21   6    -0.09  -0.03   0.05     0.05  -0.03   0.00    -0.07   0.04   0.00
    22   1    -0.05   0.22   0.10    -0.05   0.06   0.01     0.06  -0.07  -0.01
    23   6    -0.01  -0.09  -0.04     0.00   0.03   0.05     0.00  -0.04  -0.07
    24   1     0.12  -0.07  -0.22    -0.07   0.14   0.09     0.10  -0.19  -0.13
    25   8     0.01   0.00  -0.02     0.04   0.00   0.02    -0.04   0.01  -0.03
    26   6     0.04   0.11  -0.12     0.05  -0.03  -0.06    -0.07   0.04   0.08
    27   1     0.28   0.11   0.07     0.00   0.01   0.02    -0.01  -0.02  -0.03
    28   7    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    29   6     0.06  -0.08   0.14    -0.03   0.03   0.00     0.05  -0.04   0.01
    30   8    -0.04   0.01  -0.02    -0.04  -0.01   0.03     0.05   0.01  -0.05
    31   1    -0.08   0.12  -0.30    -0.03   0.22  -0.43     0.08  -0.32   0.65
    32   1     0.17  -0.13  -0.25     0.00  -0.03  -0.06     0.01   0.04   0.08
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.01     0.00   0.01   0.01     0.00  -0.01  -0.02
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05   0.05  -0.03    -0.07   0.07  -0.04     0.11  -0.10   0.07
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.04  -0.07   0.00     0.05  -0.10   0.00    -0.08   0.15   0.00
    40   1     0.00   0.00   0.00     0.23  -0.22   0.08     0.13  -0.13   0.05
    41   1     0.00   0.00   0.00     0.04   0.13   0.04     0.02   0.08   0.02
    42   8     0.00   0.00   0.00     0.03   0.02  -0.04     0.01   0.01  -0.02
    43   1     0.00   0.00   0.00     0.22   0.01  -0.11     0.12   0.01  -0.06
    44   1    -0.02   0.26  -0.10     0.03  -0.03  -0.08    -0.04   0.04   0.11
    45   1    -0.30  -0.03   0.02    -0.07   0.02   0.02     0.07  -0.02  -0.02
    46   1     0.12  -0.03   0.00    -0.13   0.01   0.01     0.14  -0.01  -0.02
                     58                     59                     60
                      A                      A                      A
 Frequencies --    946.9215               972.9270               974.5590
 Red. masses --      1.7798                 1.1931                 1.1822
 Frc consts  --      0.9402                 0.6654                 0.6616
 IR Inten    --    139.5286                 2.1385                 6.5013
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.02   0.03   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.02   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.06  -0.05     0.00   0.01   0.00
     4   1     0.01   0.00   0.00    -0.26  -0.03   0.28     0.03   0.00  -0.03
     5   1     0.00   0.00   0.00    -0.09   0.13   0.14     0.01  -0.01  -0.01
     6   1     0.00   0.00   0.00     0.35   0.29  -0.17    -0.03  -0.03   0.01
     7   6     0.00   0.00   0.00    -0.04   0.02   0.06     0.00   0.00   0.00
     8   1     0.00  -0.01   0.00     0.09  -0.39  -0.07    -0.01   0.03   0.01
     9   1     0.00   0.01   0.00     0.04   0.40  -0.16     0.00  -0.03   0.01
    10   1     0.00  -0.01   0.00     0.10   0.00  -0.16    -0.01   0.00   0.01
    11   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1     0.01   0.00   0.00    -0.07  -0.02   0.02     0.01   0.00   0.00
    15   1     0.00   0.00   0.00     0.02  -0.01  -0.02    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01  -0.04     0.01   0.02   0.03     0.12   0.25   0.30
    18   1    -0.20   0.00  -0.14    -0.02  -0.01   0.00    -0.30  -0.15  -0.03
    19   1    -0.12   0.04  -0.06     0.03   0.01   0.03     0.30   0.11   0.34
    20   6    -0.04  -0.06  -0.04     0.00   0.00   0.00     0.05   0.02  -0.06
    21   6     0.08  -0.07   0.00     0.00   0.00   0.00    -0.02   0.00  -0.02
    22   1    -0.09   0.11   0.01     0.00   0.03   0.02    -0.02   0.35   0.28
    23   6     0.01   0.05   0.09     0.00  -0.01   0.00    -0.06  -0.05   0.01
    24   1    -0.13   0.26   0.16     0.02  -0.02  -0.03     0.21  -0.13  -0.30
    25   8     0.01   0.06  -0.05     0.00   0.00   0.00     0.01   0.01   0.00
    26   6     0.08   0.02  -0.06     0.00  -0.01   0.00     0.01  -0.04  -0.02
    27   1     0.10   0.08   0.09    -0.02  -0.01   0.00    -0.21  -0.05   0.08
    28   7    -0.05  -0.02  -0.03     0.00   0.00   0.00     0.01   0.01   0.01
    29   6     0.03  -0.01   0.10     0.00   0.00   0.00    -0.01   0.01   0.01
    30   8    -0.06   0.00  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
    31   1     0.29  -0.22   0.65     0.01   0.00   0.01     0.07   0.00   0.07
    32   1    -0.01  -0.08  -0.12     0.02   0.00  -0.01     0.20   0.02  -0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.12  -0.10   0.07     0.00   0.00   0.00     0.01  -0.01   0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.08   0.18  -0.01     0.00   0.00   0.00    -0.01   0.02   0.00
    40   1    -0.01   0.01   0.00     0.18   0.30  -0.15    -0.02  -0.02   0.01
    41   1     0.00   0.00   0.00     0.08   0.03   0.05    -0.01   0.00   0.00
    42   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    43   1    -0.01   0.00   0.00     0.05   0.00  -0.03    -0.01   0.00   0.00
    44   1     0.01   0.11  -0.09     0.00  -0.01   0.00     0.02  -0.07  -0.03
    45   1    -0.18  -0.01  -0.01     0.00   0.00   0.00     0.01   0.01   0.01
    46   1    -0.08  -0.02  -0.02    -0.01   0.00   0.00    -0.04   0.01   0.02
                     61                     62                     63
                      A                      A                      A
 Frequencies --    997.6658              1007.1704              1011.0642
 Red. masses --      1.6626                 1.5059                 2.0080
 Frc consts  --      0.9750                 0.9000                 1.2094
 IR Inten    --      2.9393                 3.5227                 5.5460
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.02  -0.03  -0.06     0.08  -0.01   0.15
     2   6    -0.01   0.01   0.00    -0.01  -0.08   0.04    -0.13   0.00   0.02
     3   6     0.00   0.01  -0.01     0.12  -0.03   0.03     0.06   0.09  -0.06
     4   1     0.06   0.02  -0.02    -0.35  -0.09   0.00     0.36   0.11  -0.20
     5   1    -0.03  -0.04   0.02     0.42   0.31  -0.36     0.00  -0.10   0.00
     6   1     0.01  -0.02   0.01    -0.20   0.08  -0.08     0.05  -0.07   0.02
     7   6     0.00  -0.01   0.00    -0.08   0.07  -0.03    -0.09  -0.03  -0.03
     8   1     0.00  -0.01   0.00     0.11  -0.11   0.10     0.16  -0.28   0.15
     9   1     0.00  -0.02   0.00     0.13   0.04   0.02     0.18  -0.12   0.07
    10   1     0.00  -0.01   0.00     0.01   0.46  -0.07     0.01   0.50  -0.05
    11   6     0.00   0.00   0.00     0.01   0.02   0.00    -0.02  -0.02  -0.02
    12   8     0.00   0.00   0.00     0.02   0.01   0.00    -0.05  -0.02  -0.01
    13   7     0.01   0.00   0.00    -0.03  -0.01   0.02     0.07   0.01  -0.05
    14   1    -0.02   0.00   0.00     0.08   0.02   0.02    -0.07   0.00  -0.08
    15   1    -0.03  -0.02  -0.01     0.04   0.02   0.03    -0.20  -0.05  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.09   0.03     0.01   0.01   0.02    -0.01  -0.02  -0.03
    18   1     0.40  -0.04   0.27     0.02  -0.01   0.02    -0.02   0.02  -0.02
    19   1     0.07  -0.18  -0.05     0.01  -0.02   0.00    -0.01   0.02   0.00
    20   6    -0.06   0.09   0.01    -0.01   0.01   0.00     0.02  -0.01   0.01
    21   6    -0.03   0.09   0.03     0.00   0.01   0.01    -0.01  -0.01  -0.01
    22   1    -0.06  -0.05  -0.16    -0.01   0.01  -0.01     0.02  -0.01   0.02
    23   6     0.06  -0.07  -0.03     0.01  -0.01   0.00    -0.01   0.01   0.00
    24   1    -0.09   0.16   0.05    -0.01   0.03   0.01     0.02  -0.04  -0.01
    25   8     0.03   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.05  -0.11  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.35  -0.25  -0.37    -0.04  -0.02  -0.03     0.06   0.03   0.04
    28   7     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.06  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.14   0.02   0.12     0.00   0.00   0.00     0.00   0.00   0.01
    32   1     0.02  -0.22  -0.25     0.01  -0.03  -0.04    -0.01   0.06   0.07
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.02   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.14  -0.19   0.08    -0.07  -0.17   0.12
    41   1     0.01   0.00   0.02    -0.04  -0.04  -0.10     0.18   0.04   0.31
    42   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.02  -0.01  -0.02
    43   1     0.01   0.00  -0.01    -0.07   0.00   0.04     0.14   0.01  -0.08
    44   1     0.08  -0.21  -0.07     0.00  -0.01   0.00     0.00  -0.01   0.00
    45   1     0.01   0.05   0.04     0.01   0.00   0.00    -0.01   0.00   0.00
    46   1    -0.23   0.01   0.03     0.00   0.00   0.00    -0.02   0.00   0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1020.4589              1096.8697              1108.4229
 Red. masses --      1.9349                 4.6937                 2.5919
 Frc consts  --      1.1871                 3.3271                 1.8762
 IR Inten    --      3.1896                98.9051                55.3369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.02     0.08   0.01  -0.03     0.24   0.03  -0.13
     2   6    -0.01   0.00   0.00    -0.01  -0.01  -0.01    -0.04  -0.04  -0.06
     3   6     0.00   0.01  -0.01    -0.01   0.02   0.00    -0.01   0.06   0.01
     4   1     0.05   0.02  -0.01     0.07   0.02  -0.05     0.18   0.05  -0.17
     5   1    -0.03  -0.03   0.03    -0.03  -0.04   0.01     0.00  -0.11  -0.05
     6   1     0.03  -0.01   0.00    -0.02  -0.04   0.02    -0.14  -0.13   0.08
     7   6    -0.01  -0.01   0.00    -0.01   0.00   0.01    -0.01   0.01   0.03
     8   1     0.01  -0.02   0.01     0.01  -0.03  -0.01    -0.01  -0.09  -0.06
     9   1     0.01  -0.02   0.01     0.00   0.03  -0.01    -0.04   0.16  -0.06
    10   1     0.00   0.03   0.00     0.01   0.01  -0.02     0.04  -0.07  -0.07
    11   6     0.00  -0.01   0.00     0.00  -0.01   0.00     0.01  -0.03   0.01
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    13   7     0.00   0.00  -0.01    -0.05  -0.01   0.03    -0.15  -0.03   0.12
    14   1     0.00   0.00  -0.02    -0.01  -0.02   0.06    -0.20  -0.08   0.22
    15   1    -0.01   0.01   0.01     0.05   0.02   0.03     0.08  -0.01   0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15   0.09   0.23    -0.05   0.31   0.10     0.00  -0.04  -0.02
    18   1    -0.11  -0.10  -0.01    -0.04   0.00  -0.03     0.01   0.00   0.01
    19   1     0.01  -0.05   0.02    -0.11  -0.02  -0.09     0.01   0.00   0.01
    20   6    -0.09  -0.01  -0.08    -0.07  -0.01  -0.03     0.01   0.00   0.01
    21   6     0.08   0.01   0.09     0.04   0.10   0.08    -0.01  -0.02  -0.02
    22   1    -0.14   0.13  -0.06     0.10  -0.11  -0.02    -0.02   0.03   0.01
    23   6     0.07  -0.08   0.05    -0.01  -0.03  -0.09     0.00   0.00   0.02
    24   1    -0.11   0.30   0.06     0.11  -0.21  -0.14    -0.02   0.04   0.02
    25   8    -0.03  -0.04   0.00    -0.03  -0.06   0.00     0.00   0.01   0.00
    26   6    -0.09   0.13   0.05     0.37   0.06   0.19    -0.06  -0.01  -0.03
    27   1    -0.24  -0.11  -0.12    -0.07  -0.02  -0.08     0.02   0.00   0.01
    28   7    -0.01   0.00  -0.01    -0.28  -0.07  -0.07     0.05   0.01   0.01
    29   6     0.02  -0.02  -0.03    -0.03   0.04  -0.05     0.00   0.00   0.01
    30   8     0.07   0.00  -0.03     0.03   0.01   0.01     0.00   0.00   0.00
    31   1    -0.15  -0.04  -0.09     0.02   0.01  -0.07     0.00   0.00   0.01
    32   1     0.10  -0.36  -0.45     0.03   0.10   0.11     0.00  -0.02  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02   0.01  -0.01    -0.01   0.01  -0.01     0.00   0.00   0.00
    37   1    -0.01  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01  -0.04   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    40   1     0.02  -0.01   0.01    -0.07   0.02  -0.03    -0.35   0.10  -0.15
    41   1     0.02   0.01   0.04     0.19   0.02   0.00     0.63   0.05  -0.04
    42   8     0.00   0.00   0.00    -0.01   0.00   0.01    -0.03   0.01   0.03
    43   1     0.02   0.00  -0.01     0.03   0.01  -0.01     0.06   0.03  -0.01
    44   1    -0.13   0.27   0.09     0.45   0.05   0.25    -0.08   0.00  -0.05
    45   1    -0.01  -0.04  -0.03    -0.02  -0.10  -0.14     0.03   0.02   0.02
    46   1     0.30  -0.01  -0.03    -0.08  -0.07  -0.20     0.01   0.01   0.02
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1140.5917              1154.8527              1161.7935
 Red. masses --      1.3080                 2.0912                 1.3905
 Frc consts  --      1.0026                 1.6432                 1.1058
 IR Inten    --     13.7816                35.0373               293.0284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.13  -0.03  -0.03    -0.01  -0.01  -0.03
     2   6     0.00   0.00   0.01     0.10   0.17  -0.03     0.01  -0.04   0.11
     3   6     0.00   0.00  -0.01    -0.06  -0.04   0.05    -0.02   0.02  -0.07
     4   1     0.01   0.00   0.01    -0.15  -0.05   0.11     0.17   0.07   0.06
     5   1    -0.01   0.00   0.01    -0.08   0.01   0.08    -0.20  -0.09   0.18
     6   1     0.02   0.00   0.00    -0.09  -0.02   0.04     0.27   0.04  -0.03
     7   6     0.00   0.00   0.00    -0.07  -0.11  -0.04    -0.02   0.03  -0.03
     8   1     0.00   0.01   0.00     0.15  -0.26   0.17     0.03   0.06   0.07
     9   1     0.00  -0.01   0.00     0.22  -0.26   0.09     0.04  -0.07   0.04
    10   1     0.00   0.01   0.00     0.02   0.36  -0.04    -0.05   0.16   0.05
    11   6     0.00   0.00   0.00    -0.02   0.05  -0.04     0.00   0.01  -0.01
    12   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.05  -0.02   0.03    -0.08  -0.02  -0.01
    14   1     0.03   0.00   0.00     0.18   0.07  -0.06     0.41   0.01   0.08
    15   1     0.03   0.01   0.00    -0.28   0.00   0.12     0.50   0.18   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.20   0.33  -0.17     0.00  -0.02  -0.01     0.01  -0.07  -0.02
    18   1     0.03   0.11  -0.08     0.01   0.00   0.01     0.02  -0.02   0.03
    19   1    -0.20   0.01  -0.16     0.01   0.00   0.01     0.06  -0.01   0.04
    20   6    -0.01  -0.05   0.04     0.00   0.00   0.00     0.01   0.02   0.00
    21   6     0.04   0.08  -0.07     0.00  -0.01  -0.01    -0.01  -0.03  -0.01
    22   1    -0.08   0.20   0.09    -0.01   0.00   0.00    -0.01  -0.01  -0.01
    23   6    -0.01  -0.04   0.03     0.00   0.00   0.00     0.00   0.01   0.01
    24   1     0.03   0.08  -0.09     0.00   0.01   0.01    -0.01   0.00   0.03
    25   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.07   0.04     0.00   0.00  -0.01     0.01   0.00  -0.02
    27   1     0.22   0.09   0.05    -0.01  -0.01  -0.01    -0.05  -0.02  -0.02
    28   7    -0.01  -0.01   0.02    -0.01   0.01   0.01    -0.02   0.01   0.02
    29   6    -0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    30   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    31   1     0.02   0.00   0.03     0.01   0.00   0.00     0.01   0.01  -0.01
    32   1     0.13  -0.09  -0.17    -0.01   0.00   0.00    -0.03   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.02  -0.01   0.01     0.28   0.25  -0.05     0.26  -0.17   0.20
    41   1     0.00   0.00   0.00    -0.36  -0.06  -0.18     0.12  -0.03  -0.09
    42   8     0.00   0.00   0.00    -0.02  -0.01   0.02    -0.01   0.00   0.01
    43   1     0.00   0.00   0.00     0.06   0.01  -0.01     0.00   0.00   0.01
    44   1    -0.30   0.13  -0.12    -0.01  -0.03  -0.03     0.01  -0.09  -0.06
    45   1     0.59   0.05  -0.03     0.06  -0.02  -0.02     0.11  -0.07  -0.05
    46   1    -0.11   0.03  -0.17     0.08   0.00  -0.02     0.24   0.01  -0.05
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1187.5957              1194.0921              1233.4898
 Red. masses --      1.7349                 1.5645                 1.4370
 Frc consts  --      1.4417                 1.3144                 1.2882
 IR Inten    --     53.6928                87.6932                40.3046
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.03     0.00  -0.02  -0.02    -0.01   0.03   0.07
     2   6     0.02   0.00   0.05     0.01   0.00   0.04     0.02   0.00  -0.10
     3   6    -0.01   0.00  -0.03    -0.01   0.00  -0.02     0.00   0.02   0.07
     4   1     0.06   0.02   0.04     0.04   0.02   0.03    -0.04  -0.02  -0.11
     5   1    -0.09  -0.03   0.08    -0.07  -0.02   0.06     0.10  -0.02  -0.10
     6   1     0.11   0.02  -0.01     0.08   0.01  -0.01    -0.24  -0.10   0.08
     7   6    -0.01   0.00  -0.02    -0.01   0.00  -0.01    -0.01   0.00   0.03
     8   1     0.02   0.01   0.04     0.02   0.01   0.03     0.00  -0.12  -0.04
     9   1     0.03  -0.05   0.02     0.03  -0.04   0.02     0.00   0.10  -0.03
    10   1    -0.02   0.10   0.02    -0.02   0.07   0.01     0.04  -0.05  -0.06
    11   6     0.00   0.02  -0.01     0.00   0.02  -0.01     0.01  -0.03   0.03
    12   8     0.01   0.00   0.00     0.01   0.00   0.00    -0.02   0.00  -0.01
    13   7    -0.02   0.00   0.01    -0.01   0.01   0.01    -0.06  -0.03  -0.05
    14   1     0.00  -0.02   0.06    -0.05  -0.02   0.05     0.62   0.07  -0.02
    15   1     0.12   0.01  -0.02     0.07  -0.01  -0.03     0.30   0.21   0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.11   0.24   0.26    -0.11  -0.07  -0.23     0.07  -0.01   0.02
    18   1    -0.17   0.04  -0.16     0.13   0.01   0.08     0.08   0.03   0.03
    19   1    -0.23   0.06  -0.13     0.09  -0.03   0.03    -0.06  -0.06  -0.08
    20   6    -0.05  -0.09  -0.01     0.03   0.04   0.02    -0.03   0.00   0.02
    21   6     0.05   0.11   0.12    -0.02  -0.04  -0.12     0.05  -0.01  -0.01
    22   1     0.11  -0.16  -0.06    -0.10   0.21   0.11     0.02   0.06   0.09
    23   6     0.01  -0.02  -0.08    -0.02  -0.02   0.07    -0.03   0.00   0.00
    24   1     0.05  -0.14  -0.07    -0.03   0.16   0.00     0.05  -0.05  -0.07
    25   8     0.01   0.01   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    26   6    -0.06  -0.01  -0.02     0.01   0.01   0.10    -0.01  -0.01   0.01
    27   1     0.15   0.09   0.12    -0.02  -0.03  -0.07     0.00  -0.02  -0.07
    28   7     0.08  -0.01  -0.03     0.04  -0.03  -0.04     0.02   0.00  -0.01
    29   6     0.01  -0.02   0.02    -0.02   0.03  -0.04     0.00   0.00  -0.01
    30   8     0.00   0.00  -0.01     0.04  -0.01  -0.02     0.00   0.00   0.00
    31   1    -0.03  -0.01   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    32   1     0.01   0.08   0.09     0.08  -0.06  -0.09     0.05   0.06   0.04
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.10  -0.05   0.08     0.07  -0.04   0.06     0.08   0.09  -0.14
    41   1     0.03  -0.06  -0.14     0.02  -0.05  -0.12     0.00   0.11   0.35
    42   8     0.00   0.00   0.01     0.00   0.00   0.01     0.01   0.00  -0.02
    43   1    -0.02   0.00   0.01    -0.02   0.00   0.01     0.04   0.01  -0.03
    44   1    -0.05   0.01   0.01     0.06   0.32   0.29    -0.03   0.09   0.03
    45   1    -0.29   0.17   0.13    -0.42   0.13   0.12    -0.16   0.04   0.04
    46   1    -0.52  -0.01   0.15    -0.49  -0.04   0.15    -0.13  -0.01   0.07
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1235.6049              1249.3117              1262.1176
 Red. masses --      1.7197                 1.7702                 1.5987
 Frc consts  --      1.5469                 1.6279                 1.5004
 IR Inten    --     18.3878                71.0788                60.8894
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.02    -0.05  -0.03   0.01     0.00  -0.05   0.05
     2   6    -0.01   0.00   0.03     0.14  -0.06  -0.06    -0.07   0.10   0.01
     3   6     0.00  -0.01  -0.02    -0.06   0.06   0.04     0.04  -0.05   0.01
     4   1     0.01   0.01   0.04     0.17   0.05  -0.13    -0.19  -0.06   0.09
     5   1    -0.03   0.01   0.03    -0.06  -0.19   0.00     0.10   0.16  -0.04
     6   1     0.08   0.04  -0.03    -0.15  -0.22   0.16    -0.02   0.12  -0.08
     7   6     0.01   0.00  -0.01    -0.08   0.02   0.04     0.03  -0.04  -0.07
     8   1     0.00   0.04   0.01     0.07  -0.26   0.02     0.01   0.13   0.06
     9   1     0.00  -0.03   0.01     0.11   0.24  -0.06    -0.02  -0.32   0.09
    10   1    -0.02   0.01   0.02     0.08   0.16  -0.14    -0.09  -0.01   0.12
    11   6     0.00   0.01  -0.01    -0.03   0.04   0.04    -0.03   0.03   0.04
    12   8     0.01   0.00   0.00    -0.04  -0.02   0.01    -0.05  -0.03   0.00
    13   7     0.02   0.01   0.02     0.01   0.02  -0.01    -0.02   0.01  -0.02
    14   1    -0.19  -0.02   0.00    -0.33  -0.09   0.10    -0.11  -0.08   0.14
    15   1    -0.11  -0.07  -0.02     0.18  -0.05  -0.13     0.36   0.04  -0.10
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.28  -0.17   0.07     0.01  -0.02   0.00     0.00  -0.01   0.00
    18   1     0.29   0.05   0.16     0.01  -0.01   0.01     0.00   0.00   0.00
    19   1    -0.13  -0.22  -0.23     0.01  -0.01   0.00     0.01   0.00   0.00
    20   6    -0.10   0.05   0.04     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.16  -0.07   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    22   1     0.08   0.16   0.29     0.01   0.00   0.00     0.00   0.00   0.00
    23   6    -0.11   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.15  -0.24  -0.21     0.00  -0.01   0.00     0.00   0.00   0.00
    25   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01  -0.03     0.00   0.01  -0.01     0.00   0.00   0.00
    27   1    -0.09  -0.12  -0.28    -0.02  -0.01  -0.01    -0.01   0.00   0.00
    28   7     0.00   0.01   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    29   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.11   0.22   0.18    -0.01   0.01   0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.03  -0.03   0.04     0.21  -0.08  -0.05    -0.13   0.35  -0.12
    41   1    -0.01  -0.03  -0.10     0.05  -0.13  -0.29     0.42  -0.08  -0.02
    42   8    -0.01   0.00   0.01     0.09   0.01  -0.04     0.09   0.01  -0.04
    43   1     0.00   0.00   0.01    -0.40  -0.07   0.19    -0.37  -0.06   0.17
    44   1    -0.15   0.18  -0.08    -0.01   0.00  -0.02     0.00   0.01  -0.01
    45   1     0.03  -0.02  -0.02     0.07  -0.02  -0.02     0.03   0.00   0.00
    46   1     0.09   0.01  -0.02     0.05   0.00  -0.04     0.01   0.00  -0.02
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1286.8090              1301.5002              1344.8122
 Red. masses --      1.5537                 1.3793                 1.6595
 Frc consts  --      1.5159                 1.3765                 1.7683
 IR Inten    --     86.1303                10.2757                 3.4529
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.06  -0.06     0.01   0.01  -0.01    -0.12   0.00  -0.12
     2   6    -0.03  -0.03   0.03    -0.01   0.00   0.00     0.10  -0.01   0.06
     3   6     0.00   0.00  -0.04     0.00   0.00   0.00    -0.03   0.01   0.00
     4   1     0.03   0.01   0.04     0.00   0.00   0.00     0.09   0.03   0.03
     5   1    -0.05   0.00   0.03     0.00   0.00   0.00    -0.05  -0.03   0.02
     6   1     0.13   0.05  -0.04     0.01   0.01  -0.01     0.05  -0.05   0.05
     7   6     0.02   0.01   0.01     0.00   0.00   0.00    -0.04  -0.01  -0.05
     8   1    -0.04   0.07  -0.03    -0.01   0.01  -0.01     0.07  -0.01   0.13
     9   1    -0.03   0.06  -0.02    -0.01   0.01   0.00     0.16  -0.11   0.04
    10   1     0.01  -0.04   0.00     0.00  -0.01   0.00    -0.02   0.16  -0.02
    11   6    -0.02   0.00   0.04     0.00   0.00   0.00     0.04  -0.07   0.00
    12   8    -0.08  -0.03   0.00    -0.01   0.00   0.00     0.00   0.02   0.00
    13   7    -0.01  -0.04   0.02     0.00  -0.01   0.00     0.03   0.00   0.02
    14   1     0.33   0.12  -0.17     0.10   0.03  -0.03     0.01   0.06  -0.11
    15   1    -0.40   0.01   0.18    -0.05   0.01   0.03    -0.23  -0.08   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.02  -0.01    -0.17   0.03   0.03     0.00   0.01   0.00
    18   1     0.01   0.02  -0.02    -0.05  -0.13   0.08     0.00   0.00   0.00
    19   1    -0.03   0.00  -0.02     0.16   0.00   0.11     0.00   0.00   0.00
    20   6     0.00  -0.01   0.01     0.02   0.05  -0.04     0.00   0.00   0.00
    21   6     0.01   0.02  -0.02    -0.04  -0.10   0.09     0.00   0.00   0.00
    22   1    -0.01   0.02   0.01     0.09  -0.13  -0.05     0.00   0.00   0.00
    23   6     0.00  -0.01   0.01     0.02   0.03  -0.04     0.00   0.00   0.00
    24   1     0.01   0.01  -0.02    -0.05  -0.07   0.12     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.01  -0.01   0.01     0.04   0.03  -0.03     0.00   0.00   0.00
    27   1     0.03   0.01   0.00    -0.18  -0.04   0.00     0.00   0.00   0.00
    28   7     0.00   0.01  -0.01     0.01  -0.03   0.02     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03  -0.01   0.01     0.00   0.00   0.00
    32   1     0.02  -0.01  -0.02    -0.10   0.07   0.12     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.17  -0.16   0.09    -0.02  -0.03   0.01    -0.04   0.35  -0.13
    41   1    -0.27   0.11   0.05    -0.07   0.03   0.04     0.43   0.22   0.61
    42   8     0.10   0.03  -0.03     0.01   0.00   0.00    -0.01   0.01   0.02
    43   1    -0.56  -0.07   0.27    -0.06  -0.01   0.03    -0.12   0.00   0.06
    44   1     0.04  -0.07   0.03    -0.31   0.55  -0.09    -0.01   0.01   0.00
    45   1    -0.10   0.00   0.00     0.37   0.09   0.04     0.00   0.00   0.00
    46   1     0.04   0.00   0.04    -0.39   0.01  -0.12     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1353.9167              1391.4573              1408.5811
 Red. masses --      1.8886                 1.3685                 1.2903
 Frc consts  --      2.0398                 1.5611                 1.5083
 IR Inten    --    194.3764                65.5244                 9.1546
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03  -0.01   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11   0.27   0.04    -0.17   0.49   0.16     0.50  -0.02   0.57
    18   1    -0.04   0.01  -0.03    -0.01  -0.02   0.03     0.14   0.12  -0.01
    19   1    -0.04   0.02  -0.02     0.00  -0.04  -0.04    -0.07   0.00   0.00
    20   6     0.01  -0.01   0.01     0.00   0.01   0.01    -0.02  -0.03   0.04
    21   6     0.00   0.01   0.00     0.00  -0.06  -0.01    -0.08   0.00  -0.08
    22   1     0.00  -0.03  -0.05     0.04  -0.06  -0.06    -0.06   0.01  -0.09
    23   6     0.02   0.01  -0.01     0.02   0.04  -0.02     0.03   0.01   0.01
    24   1     0.00  -0.02   0.03    -0.04  -0.05   0.10    -0.02   0.06   0.04
    25   8     0.12   0.10   0.00    -0.06  -0.03   0.01    -0.03   0.00   0.01
    26   6    -0.01  -0.12  -0.01     0.02  -0.09   0.05     0.01  -0.02  -0.06
    27   1     0.01  -0.01   0.00    -0.02  -0.02  -0.04     0.17   0.04   0.00
    28   7    -0.02   0.04   0.01     0.02   0.04  -0.03    -0.01  -0.01   0.03
    29   6    -0.06  -0.11  -0.10     0.00   0.05   0.02    -0.01   0.01   0.01
    30   8    -0.05   0.00   0.04     0.03   0.00  -0.02     0.03   0.00  -0.02
    31   1    -0.39  -0.20   0.10     0.35   0.18  -0.03     0.25   0.14  -0.02
    32   1    -0.06  -0.01   0.01    -0.12   0.02   0.06    -0.09  -0.03   0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.02  -0.01  -0.01     0.02   0.00   0.01     0.02   0.00   0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    39   1    -0.01  -0.02   0.02     0.01   0.02  -0.02     0.01   0.02  -0.02
    40   1     0.00   0.00   0.00     0.01   0.01   0.00    -0.02  -0.01   0.01
    41   1     0.02  -0.01  -0.03     0.03  -0.01  -0.04    -0.01   0.00   0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.01   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    44   1     0.14   0.47   0.41    -0.39   0.11  -0.20     0.17   0.32   0.24
    45   1    -0.22  -0.12  -0.05    -0.36  -0.08  -0.04     0.17  -0.01   0.00
    46   1     0.38   0.01   0.06     0.32   0.00   0.11    -0.05   0.01  -0.07
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1414.8828              1420.8170              1421.7492
 Red. masses --      1.3507                 1.3518                 1.4418
 Frc consts  --      1.5931                 1.6078                 1.7172
 IR Inten    --      5.8143                19.3112                17.4759
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03   0.00    -0.03  -0.01  -0.04     0.00   0.00   0.00
     2   6    -0.09  -0.11   0.04    -0.07   0.09  -0.05    -0.01   0.00   0.00
     3   6     0.00   0.04   0.05     0.01  -0.02   0.04     0.00   0.00   0.00
     4   1     0.12   0.02  -0.19    -0.01  -0.03  -0.08     0.00   0.00  -0.01
     5   1     0.14  -0.05  -0.17     0.07   0.09  -0.04     0.01   0.00  -0.01
     6   1    -0.01  -0.01   0.07    -0.07   0.10  -0.04     0.00   0.00   0.00
     7   6     0.03  -0.01  -0.03     0.01   0.02   0.04     0.00   0.00   0.00
     8   1    -0.04   0.17   0.00     0.00  -0.16  -0.11     0.00   0.00   0.00
     9   1    -0.09  -0.02  -0.04    -0.05  -0.03   0.05    -0.01   0.00   0.00
    10   1    -0.05   0.10   0.10     0.04  -0.15  -0.05     0.00   0.00   0.00
    11   6     0.00   0.01  -0.01     0.03  -0.03  -0.07     0.00   0.00  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    13   7     0.01  -0.02   0.01     0.01  -0.01   0.02     0.00   0.00   0.00
    14   1     0.07   0.03  -0.06     0.01   0.03  -0.07     0.00   0.00   0.00
    15   1    -0.17  -0.02   0.06    -0.15  -0.05   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.03   0.00     0.00  -0.02  -0.01     0.04   0.50   0.36
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.02   0.07
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.11   0.03
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.02
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.10  -0.09
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.04  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.10   0.07   0.14
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00  -0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.09   0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.05  -0.06
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.02
    31   1     0.01   0.00   0.00     0.01   0.01   0.00    -0.42  -0.23   0.04
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.04   0.10
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03   0.03
    40   1     0.58   0.54  -0.25     0.62  -0.40   0.25     0.04   0.00   0.00
    41   1    -0.02  -0.05  -0.26     0.41   0.00   0.03    -0.01   0.00   0.01
    42   8     0.00   0.00   0.00    -0.01   0.01   0.03     0.00   0.00   0.00
    43   1    -0.01   0.00   0.01    -0.20  -0.02   0.12    -0.02   0.00   0.01
    44   1     0.01   0.01   0.01     0.00   0.01   0.00     0.02  -0.39  -0.17
    45   1     0.01   0.00   0.00     0.00   0.00   0.00     0.07   0.07   0.03
    46   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.13  -0.01   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1441.8407              1445.7340              1463.3234
 Red. masses --      1.4353                 1.3216                 1.2692
 Frc consts  --      1.7581                 1.6275                 1.6013
 IR Inten    --     52.8243                 9.1142                16.2930
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.06   0.03    -0.01   0.00   0.00     0.00  -0.01   0.01
     2   6     0.03   0.03  -0.01     0.00   0.00   0.00     0.02   0.03  -0.02
     3   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.10  -0.06   0.05
     4   1     0.02   0.00   0.06     0.01   0.00   0.00     0.43  -0.01  -0.17
     5   1    -0.03   0.07   0.05     0.00   0.01   0.00     0.22   0.25  -0.34
     6   1    -0.02   0.00  -0.02     0.00   0.00   0.00     0.38   0.31  -0.06
     7   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00  -0.08   0.02
     8   1    -0.02   0.03   0.02     0.00   0.00   0.00    -0.16   0.25   0.02
     9   1     0.05   0.05  -0.03     0.00   0.01   0.00    -0.01   0.27  -0.17
    10   1     0.03   0.04  -0.03     0.00   0.01   0.00     0.07   0.28   0.00
    11   6    -0.05   0.05   0.11     0.00   0.00   0.01     0.01   0.00  -0.01
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.06   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    14   1     0.28   0.09  -0.19     0.03   0.01  -0.02    -0.02  -0.02   0.04
    15   1    -0.32  -0.03   0.14    -0.03   0.00   0.01     0.07   0.02  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03  -0.03   0.02    -0.32   0.40  -0.14     0.00   0.00   0.00
    18   1     0.01   0.01   0.00    -0.01  -0.05   0.04     0.00   0.00   0.00
    19   1     0.00   0.01   0.01     0.08  -0.11   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    21   6    -0.01   0.00   0.00     0.08  -0.06   0.01     0.00   0.00   0.00
    22   1    -0.01   0.01   0.00     0.10  -0.06   0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    24   1    -0.01   0.01   0.00    -0.02  -0.06   0.06     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.03   0.00   0.01     0.00   0.00   0.00
    26   6     0.01   0.01   0.00    -0.09   0.02  -0.06     0.00   0.00   0.00
    27   1     0.01   0.01   0.01     0.03   0.02  -0.05     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.02   0.00  -0.02     0.00   0.00   0.00
    31   1    -0.04  -0.02   0.00     0.30   0.17  -0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.01     0.04   0.04  -0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
    40   1    -0.13  -0.07   0.03     0.00  -0.01   0.00    -0.10  -0.08   0.03
    41   1     0.56  -0.11  -0.47     0.04  -0.01  -0.03     0.00   0.00   0.04
    42   8     0.01  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.28   0.02  -0.17     0.02   0.00  -0.01    -0.01   0.00   0.01
    44   1    -0.04   0.00  -0.04     0.52  -0.10   0.42     0.00   0.00   0.00
    45   1     0.01   0.01   0.01     0.18   0.01   0.01     0.00   0.00   0.00
    46   1    -0.03   0.00   0.01    -0.07   0.00  -0.05     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1466.8712              1482.7319              1483.4668
 Red. masses --      1.2695                 1.2394                 1.2156
 Frc consts  --      1.6094                 1.6054                 1.5762
 IR Inten    --      8.4607                 9.2689                 5.5772
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.02  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.06   0.02  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.27  -0.01   0.09     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.15  -0.11   0.25     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.29  -0.14   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02  -0.11   0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.24   0.38   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.12   0.39  -0.28     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.07   0.45   0.08     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00    -0.03  -0.02   0.03     0.00   0.00   0.00
    15   1     0.01   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.08  -0.10     0.00   0.00   0.00     0.01   0.00   0.01
    18   1     0.37   0.01   0.07     0.00   0.00   0.00    -0.35  -0.01  -0.08
    19   1     0.23   0.05   0.37     0.00   0.00   0.00    -0.26   0.02  -0.35
    20   6    -0.08  -0.03  -0.06     0.00   0.00   0.00     0.08   0.02   0.05
    21   6     0.02   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03   0.40   0.17     0.00   0.00   0.00    -0.08   0.42   0.11
    23   6     0.03  -0.07  -0.07     0.00   0.00   0.00     0.04  -0.07  -0.06
    24   1    -0.24   0.21   0.15     0.00   0.00   0.00    -0.22   0.21   0.15
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.02   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    27   1     0.25   0.23   0.15     0.00   0.00   0.00    -0.30  -0.24  -0.10
    28   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06   0.03  -0.01     0.00   0.00   0.00     0.04   0.02   0.00
    32   1    -0.09   0.14   0.36     0.00   0.00   0.00    -0.16   0.11   0.38
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.10  -0.06   0.05     0.00   0.00   0.00
    41   1    -0.01   0.00   0.00     0.05   0.02   0.08     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.04   0.00   0.02     0.00   0.00   0.00
    44   1    -0.02   0.04   0.01     0.00   0.00   0.00     0.07  -0.04   0.03
    45   1    -0.05  -0.03  -0.02     0.00   0.00   0.00     0.04   0.00   0.00
    46   1     0.08   0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1528.5778              1529.7800              1532.8911
 Red. masses --      1.0438                 1.0410                 2.0377
 Frc consts  --      1.4370                 1.4353                 2.8211
 IR Inten    --      2.1032                 0.7975               133.7005
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.07  -0.13
     2   6     0.00   0.00   0.00     0.00   0.01  -0.01    -0.03   0.00   0.01
     3   6     0.00   0.00   0.00     0.02   0.01   0.03     0.01  -0.03   0.02
     4   1     0.00   0.00   0.00    -0.20  -0.09  -0.40     0.22  -0.02  -0.19
     5   1     0.00   0.00   0.00    -0.05  -0.30   0.05    -0.08   0.22   0.18
     6   1     0.00   0.00   0.00     0.04   0.29  -0.12    -0.25   0.24  -0.15
     7   6     0.00   0.00   0.00    -0.03  -0.01  -0.03     0.02   0.01   0.00
     8   1     0.00   0.00   0.00     0.22   0.15   0.47     0.07  -0.13  -0.02
     9   1     0.00   0.00   0.00     0.33   0.25  -0.12    -0.21   0.01  -0.03
    10   1     0.00   0.00   0.00    -0.17  -0.27   0.14    -0.10   0.03   0.16
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.06   0.21
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.02
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.01
    14   1     0.00   0.00   0.00     0.01   0.01  -0.01    -0.15  -0.01   0.02
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.05  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.17   0.33  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.11   0.37   0.18     0.00   0.00   0.00     0.01  -0.01   0.00
    20   6     0.01  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.29   0.05   0.35     0.00   0.00   0.00    -0.01   0.00  -0.01
    23   6    -0.01   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.17  -0.28   0.37     0.00   0.00   0.00     0.01   0.00  -0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.17  -0.18  -0.12     0.00   0.00   0.00     0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1    -0.03  -0.14  -0.25     0.00   0.00   0.00    -0.01   0.00   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01  -0.05   0.02     0.34  -0.08   0.07
    41   1     0.00   0.00   0.00     0.01   0.00  -0.01    -0.19   0.11   0.41
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02  -0.08
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.27   0.02  -0.18
    44   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    45   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    46   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1542.7797              1544.7242              1549.9792
 Red. masses --      1.0444                 1.0672                 1.1246
 Frc consts  --      1.4646                 1.5003                 1.5918
 IR Inten    --      6.3147                 6.0710                14.1804
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.03  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.35   0.04   0.09     0.00   0.00   0.01
     5   1     0.00   0.00   0.00    -0.11   0.47   0.26     0.00   0.00  -0.01
     6   1     0.00   0.00   0.00    -0.41   0.04  -0.11     0.00  -0.01   0.01
     7   6     0.00   0.00   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.05   0.23   0.14     0.00   0.00   0.01
     9   1     0.00   0.00   0.00     0.42   0.03   0.04     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.10  -0.19  -0.23     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.01  -0.03     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02   0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.08   0.07     0.00   0.00   0.00    -0.08   0.08  -0.03
    18   1     0.26  -0.10   0.15     0.00   0.00   0.00     0.24   0.29  -0.17
    19   1    -0.24   0.30  -0.07     0.00   0.00   0.00    -0.10   0.38   0.21
    20   6     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00  -0.03   0.00
    21   6    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.03  -0.04   0.01
    22   1     0.16  -0.28   0.04     0.00   0.00   0.00    -0.34   0.06  -0.36
    23   6    -0.03  -0.02   0.00     0.00   0.00   0.00     0.02   0.00   0.04
    24   1    -0.13   0.37  -0.06     0.00   0.00   0.00     0.26   0.02  -0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.03   0.01
    27   1    -0.30   0.01   0.35     0.00   0.00   0.00    -0.21  -0.16  -0.07
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    31   1     0.01   0.01   0.00     0.00   0.00   0.00     0.13   0.08  -0.01
    32   1     0.45   0.24   0.04     0.00   0.00   0.00    -0.21   0.00   0.20
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.02
    40   1     0.00   0.00   0.00     0.03   0.07  -0.05     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.05  -0.01  -0.05     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.05   0.00   0.03     0.00   0.00   0.00
    44   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00  -0.09  -0.04
    45   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.03   0.04   0.02
    46   1     0.03   0.01  -0.02     0.00   0.00   0.00    -0.04  -0.01   0.03
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1551.0442              1555.2326              1560.1778
 Red. masses --      1.0453                 1.0942                 1.1933
 Frc consts  --      1.4816                 1.5593                 1.7114
 IR Inten    --     17.3904                17.2556                11.6894
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.04
     2   6    -0.02   0.01  -0.03     0.00   0.00   0.00    -0.06   0.03   0.00
     3   6    -0.02   0.00  -0.02     0.00   0.00   0.00    -0.01   0.03  -0.01
     4   1     0.13   0.09   0.43     0.00   0.00   0.00    -0.17   0.04   0.24
     5   1     0.10   0.24  -0.14     0.00   0.00   0.00     0.16  -0.15  -0.27
     6   1     0.03  -0.34   0.17     0.00   0.00   0.00     0.28  -0.28   0.19
     7   6     0.01   0.00  -0.03     0.00   0.00   0.00    -0.03  -0.02   0.02
     8   1     0.28  -0.07   0.36     0.00   0.00   0.00    -0.16   0.29   0.04
     9   1    -0.08   0.24  -0.17    -0.01   0.00   0.00     0.45   0.00   0.07
    10   1    -0.28  -0.12   0.38     0.00   0.00   0.00     0.19  -0.17  -0.34
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.07
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1     0.00   0.01  -0.02     0.00   0.00   0.00    -0.06  -0.02   0.04
    15   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.04   0.01  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.03   0.02  -0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.21  -0.29   0.29     0.00  -0.01   0.01
    19   1     0.00  -0.01   0.00    -0.20   0.12  -0.18     0.00   0.00  -0.01
    20   6     0.00   0.00   0.00     0.01   0.00  -0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.03   0.01  -0.01     0.00   0.00   0.00
    22   1     0.01   0.00   0.01    -0.11   0.22  -0.01     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.02   0.02   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.12  -0.35   0.06     0.00  -0.01   0.01
    25   8     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.22   0.12   0.46     0.00   0.01   0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.02   0.05   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.11  -0.07   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00    -0.37  -0.21  -0.07     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    40   1     0.07  -0.07   0.01     0.00   0.00   0.00     0.19  -0.04   0.05
    41   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.04   0.03   0.14
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
    43   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.10   0.01  -0.06
    44   1     0.00   0.00   0.00     0.07   0.02   0.07     0.00  -0.01  -0.01
    45   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1567.0456              1675.6054              1682.0628
 Red. masses --      2.2675                 1.0910                 1.0842
 Frc consts  --      3.2807                 1.8047                 1.8074
 IR Inten    --    196.8630               137.7167               124.2780
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.00   0.01  -0.01     0.00   0.01  -0.02
    15   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.01  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.09   0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01   0.25  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.02   0.13   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.02  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.08  -0.06  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05   0.15  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.03  -0.10  -0.03     0.00  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.02  -0.08  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03  -0.14  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.01   0.02     0.00   0.00   0.00     0.01   0.00   0.01
    29   6     0.10   0.25   0.09     0.02   0.01  -0.01    -0.01   0.00   0.00
    30   8    -0.01  -0.03  -0.01    -0.01   0.00   0.01     0.00   0.00   0.00
    31   1    -0.53  -0.32   0.02    -0.06  -0.03   0.02     0.00   0.00   0.00
    32   1     0.05   0.12   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.06   0.04
    34   8     0.01   0.01   0.00    -0.07   0.01   0.02     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.09  -0.01  -0.03     0.60   0.13   0.26     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.18   0.18  -0.65
    38   1     0.00   0.01   0.00     0.00   0.01   0.00    -0.15   0.68   0.04
    39   1    -0.05  -0.01   0.07     0.48  -0.23  -0.52     0.00   0.00   0.00
    40   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.12   0.27   0.21     0.00   0.02   0.01     0.00  -0.01   0.00
    45   1     0.00  -0.09  -0.04     0.00   0.00   0.00    -0.04  -0.09  -0.04
    46   1     0.04   0.02  -0.08     0.00   0.00   0.00    -0.05   0.02  -0.08
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1702.9414              1707.0454              1754.0310
 Red. masses --      1.1132                 1.1053                 6.0528
 Frc consts  --      1.9020                 1.8977                10.9719
 IR Inten    --    126.6944               128.7800              1160.9741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01    -0.01   0.00  -0.01    -0.01  -0.01  -0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03   0.01     0.02  -0.02   0.01     0.00   0.00   0.00
     9   1    -0.02   0.00   0.00    -0.02   0.00   0.00     0.00   0.01  -0.01
    10   1    -0.02   0.00   0.02    -0.02   0.00   0.02    -0.01  -0.01   0.01
    11   6    -0.02  -0.01   0.00    -0.02  -0.01   0.00     0.14   0.07   0.03
    12   8     0.01   0.01   0.00     0.01   0.01   0.00    -0.08  -0.04  -0.02
    13   7     0.02   0.00  -0.05     0.02   0.00  -0.05     0.00   0.00   0.00
    14   1    -0.02  -0.25   0.41    -0.04  -0.26   0.43    -0.02  -0.04   0.07
    15   1    -0.18   0.31   0.35    -0.18   0.32   0.35    -0.03   0.04   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.03  -0.03   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.02
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    22   1    -0.01   0.01  -0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.01  -0.01    -0.01   0.01   0.01     0.01  -0.01   0.00
    25   8     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.07  -0.03   0.02
    26   6     0.00   0.01   0.01     0.00  -0.01  -0.01    -0.03   0.03   0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    28   7     0.03   0.02   0.04    -0.03  -0.02  -0.04     0.01   0.00   0.02
    29   6    -0.03  -0.01   0.01     0.03   0.01  -0.01     0.46  -0.03  -0.28
    30   8     0.02   0.00  -0.01    -0.01   0.00   0.01    -0.25   0.01   0.16
    31   1    -0.02  -0.01   0.00     0.01   0.01   0.00     0.44   0.30  -0.02
    32   1    -0.01  -0.01   0.00     0.01   0.01   0.00     0.00  -0.02  -0.03
    33   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.02   0.00   0.01     0.00   0.00   0.00    -0.11  -0.01  -0.05
    37   1     0.01  -0.02   0.06    -0.02   0.03  -0.09     0.00   0.00   0.01
    38   1     0.01  -0.06   0.00    -0.02   0.08   0.00     0.00  -0.01   0.00
    39   1     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.10   0.08   0.08
    40   1     0.01  -0.01   0.01     0.01  -0.01   0.01     0.02  -0.01   0.00
    41   1     0.02   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    43   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.09   0.01  -0.05
    44   1    -0.02  -0.05  -0.02     0.02   0.04   0.02    -0.05   0.16   0.10
    45   1    -0.17  -0.43  -0.19     0.17   0.41   0.18    -0.11  -0.24  -0.10
    46   1    -0.18   0.11  -0.44     0.18  -0.10   0.43    -0.18   0.06  -0.27
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1788.7202              3112.4193              3113.7802
 Red. masses --      8.7773                 1.0383                 1.0365
 Frc consts  --     16.5462                 5.9263                 5.9212
 IR Inten    --    424.5241                30.5755                38.5859
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     4   1     0.01   0.00   0.01    -0.03   0.17  -0.03     0.00   0.00   0.00
     5   1     0.00   0.02   0.01     0.12  -0.02   0.09     0.00   0.00   0.00
     6   1    -0.04  -0.01   0.00     0.01  -0.05  -0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00  -0.05   0.00     0.00   0.00   0.00
     8   1     0.02   0.00   0.02     0.47   0.23  -0.30     0.00   0.00   0.00
     9   1    -0.02   0.03  -0.02    -0.07   0.29   0.52     0.00   0.00   0.00
    10   1    -0.02  -0.02   0.03    -0.36   0.05  -0.24     0.00   0.00   0.00
    11   6     0.58   0.29   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.34  -0.17  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.11  -0.13   0.22     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.08   0.13   0.15     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    18   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.07  -0.16  -0.19
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22  -0.15   0.18
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.42   0.22  -0.35
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.04
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39  -0.15  -0.27
    25   8     0.03   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.20  -0.09
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.16   0.00   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.09   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.14  -0.10   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.01   0.01     0.00   0.00   0.00     0.16  -0.33   0.21
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.03  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.07  -0.03   0.00     0.01  -0.07  -0.14     0.00   0.00   0.00
    41   1    -0.02  -0.02  -0.02     0.00   0.01   0.00     0.00   0.00   0.00
    42   8    -0.07  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.36   0.04  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.02  -0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.03   0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.05  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3117.6288              3118.0222              3121.5951
 Red. masses --      1.0750                 1.0408                 1.0462
 Frc consts  --      6.1561                 5.9618                 6.0067
 IR Inten    --     20.6700                11.9031                25.8859
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.03  -0.06     0.00   0.00   0.00     0.00  -0.02  -0.03
     3   6     0.02   0.02   0.00     0.00   0.00   0.00    -0.03  -0.03   0.02
     4   1     0.05  -0.29   0.05     0.00   0.00   0.00    -0.09   0.59  -0.09
     5   1    -0.21   0.04  -0.14     0.00   0.00   0.00     0.40  -0.06   0.28
     6   1    -0.01   0.04   0.08     0.00   0.00   0.00     0.06  -0.20  -0.37
     7   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.01
     8   1     0.18   0.09  -0.11     0.00   0.00   0.00    -0.05  -0.03   0.04
     9   1    -0.01   0.03   0.05     0.00   0.00   0.00     0.02  -0.07  -0.13
    10   1    -0.13   0.02  -0.09     0.00   0.00   0.00     0.03  -0.01   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.17  -0.09   0.14     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.12   0.27   0.34     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.42   0.28  -0.34     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.04  -0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.23   0.12  -0.20     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.19  -0.08  -0.13     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.16  -0.33   0.16     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.07  -0.16   0.10     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.05   0.40   0.77     0.00   0.00   0.01    -0.03   0.19   0.37
    41   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00  -0.05   0.02
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3124.7674              3161.2259              3175.2590
 Red. masses --      1.0806                 1.0846                 1.1024
 Frc consts  --      6.2165                 6.3862                 6.5485
 IR Inten    --     10.2795                 3.3183                43.5004
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.08   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
     5   1     0.00   0.00   0.00     0.04   0.00   0.03     0.01   0.00   0.01
     6   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.02   0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.07
     8   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.56   0.30  -0.36
     9   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.07  -0.32  -0.55
    10   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.13  -0.02   0.11
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.64   0.37  -0.56     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.05   0.12   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.03   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.05  -0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.13  -0.05  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.07  -0.13   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.05  -0.10   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.02   0.04     0.01  -0.06  -0.10
    41   1     0.00   0.00   0.00     0.02   0.95  -0.30     0.00   0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.08  -0.04   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3178.2888              3182.4866              3183.5392
 Red. masses --      1.1021                 1.1024                 1.0931
 Frc consts  --      6.5595                 6.5784                 6.5275
 IR Inten    --     40.2615                36.7562                 6.9040
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.06  -0.06   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.08   0.64  -0.10     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.60   0.07  -0.41     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.02   0.07     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.03   0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.08  -0.01   0.06     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.03  -0.05     0.00   0.00   0.00     0.01   0.01  -0.01
    18   1    -0.03   0.07   0.08     0.00   0.00   0.00    -0.10   0.25   0.30
    19   1    -0.09  -0.06   0.07     0.00   0.00   0.00    -0.30  -0.20   0.24
    20   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.01  -0.05
    21   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.42   0.23  -0.37     0.00   0.00   0.00     0.03   0.01  -0.02
    23   6    -0.08  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.57   0.23   0.43     0.00   0.00   0.00    -0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.04  -0.02   0.05
    27   1     0.03  -0.05   0.02     0.00   0.00   0.00     0.08  -0.14   0.06
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1    -0.01  -0.03   0.01     0.00   0.00   0.00    -0.02   0.03  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.05  -0.02     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.10  -0.06   0.12     0.00   0.00   0.00     0.48   0.27  -0.55
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3185.6583              3189.5442              3190.0747
 Red. masses --      1.0975                 1.1015                 1.1015
 Frc consts  --      6.5625                 6.6025                 6.6043
 IR Inten    --     40.2028                37.8831                37.8725
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01  -0.09   0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.06   0.00   0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.01  -0.04  -0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.07  -0.01  -0.06     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.14   0.08  -0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.07   0.21   0.36     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.71  -0.12   0.48     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11  -0.07   0.09     0.00   0.00   0.00     0.10   0.06  -0.09
    18   1    -0.09   0.23   0.27     0.00   0.00   0.00     0.12  -0.29  -0.35
    19   1    -0.33  -0.22   0.26     0.00   0.00   0.00     0.12   0.09  -0.09
    20   6     0.03   0.02  -0.05     0.00   0.00   0.00    -0.03   0.04   0.03
    21   6     0.01   0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    22   1     0.04   0.02  -0.02     0.00   0.00   0.00     0.26   0.12  -0.21
    23   6     0.03  -0.02   0.03     0.00   0.00   0.00     0.01  -0.05   0.05
    24   1    -0.22  -0.09  -0.16     0.00   0.00   0.00    -0.12  -0.06  -0.08
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03   0.02  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.01
    27   1     0.11  -0.20   0.09     0.00   0.00   0.00     0.11  -0.23   0.12
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    32   1    -0.15   0.34  -0.20     0.00   0.00   0.00    -0.25   0.53  -0.31
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.04   0.07     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.33  -0.18   0.39     0.00   0.00   0.00     0.14   0.08  -0.16
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3193.7428              3208.5265              3317.2766
 Red. masses --      1.1019                 1.1010                 1.0687
 Frc consts  --      6.6218                 6.6781                 6.9288
 IR Inten    --     66.9989                32.1000              1471.1719
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.05  -0.08     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.04   0.26  -0.06     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.28  -0.05   0.18     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.13   0.40   0.78     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.03   0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.05  -0.01   0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.10   0.23   0.30     0.00   0.00   0.00     0.00   0.01   0.01
    19   1     0.16   0.09  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.14   0.07  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.07  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.05  -0.03
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.32   0.62  -0.31     0.00   0.00   0.00     0.00   0.01   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.35   0.81   0.46
    32   1    -0.14   0.30  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.02
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.01  -0.03
    40   1     0.00   0.00   0.00    -0.01   0.05   0.10     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.04   0.02  -0.04     0.00   0.00   0.00     0.00   0.00  -0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3598.4098              3616.5310              3675.1492
 Red. masses --      1.0555                 1.0530                 1.0904
 Frc consts  --      8.0522                 8.1147                 8.6772
 IR Inten    --     36.9156                44.6966                70.1784
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.01   0.06     0.00   0.00   0.00     0.02  -0.08  -0.01
    14   1     0.07  -0.42  -0.21     0.00   0.01   0.00    -0.12   0.76   0.42
    15   1    -0.17   0.62  -0.60     0.01  -0.02   0.02    -0.10   0.31  -0.33
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.01  -0.06     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    45   1     0.00  -0.01   0.02     0.09  -0.39   0.69     0.00  -0.02   0.04
    46   1     0.00   0.02   0.00     0.03   0.60   0.09     0.00  -0.05  -0.01
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3682.1416              3762.3610              3876.0193
 Red. masses --      1.0923                 1.0594                 1.0653
 Frc consts  --      8.7259                 8.8352                 9.4296
 IR Inten    --     85.0697               618.8128               259.8799
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.01  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03   0.05   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00    -0.05  -0.02  -0.03     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.05  -0.06  -0.15     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.73   0.29   0.59     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.05
    43   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.28  -0.53  -0.80
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.06  -0.27   0.53     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.03  -0.78  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3952.7177              4008.4243              4039.9061
 Red. masses --      1.0453                 1.0704                 1.0833
 Frc consts  --      9.6228                10.1330                10.4168
 IR Inten    --     77.2137               181.1762               187.3972
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.02   0.04  -0.03     0.00   0.00   0.00     0.00  -0.04  -0.06
    34   8     0.00   0.00   0.00     0.02  -0.02  -0.06     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.40   0.33   0.84     0.00   0.00   0.00
    37   1     0.10  -0.64  -0.25     0.00   0.00   0.00    -0.11   0.67   0.22
    38   1     0.16   0.04   0.70     0.00   0.00   0.00     0.16   0.00   0.68
    39   1     0.00   0.00   0.00     0.13   0.04   0.08     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  4257.69062********************
           X            0.99988  -0.01432   0.00508
           Y            0.01417   0.99946   0.02980
           Z           -0.00550  -0.02972   0.99954
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02034     0.00803     0.00693
 Rotational constants (GHZ):           0.42388     0.16732     0.14445
 Zero-point vibrational energy    1045292.4 (Joules/Mol)
                                  249.83089 (Kcal/Mol)
 Warning -- explicit consideration of  47 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     20.06    31.50    59.99    70.91    80.14
          (Kelvin)             85.97    87.12    98.64   104.88   111.64
                              139.31   145.45   160.99   186.43   200.38
                              216.07   246.44   252.53   271.91   290.11
                              302.76   309.39   312.91   336.00   337.89
                              352.21   353.43   366.93   372.46   382.97
                              411.90   447.76   476.99   522.30   536.33
                              563.78   581.11   583.19   595.22   654.41
                              667.88   681.13   788.07   807.63   825.46
                              872.70   875.18   908.55   935.54  1002.49
                             1089.59  1107.74  1116.41  1225.58  1275.73
                             1333.90  1338.40  1362.41  1399.82  1402.17
                             1435.42  1449.09  1454.69  1468.21  1578.15
                             1594.77  1641.06  1661.57  1671.56  1708.68
                             1718.03  1774.71  1777.76  1797.48  1815.90
                             1851.43  1872.57  1934.88  1947.98  2001.99
                             2026.63  2035.70  2044.24  2045.58  2074.48
                             2080.09  2105.39  2110.50  2133.32  2134.38
                             2199.28  2201.01  2205.49  2219.71  2222.51
                             2230.07  2231.60  2237.63  2244.75  2254.63
                             2410.82  2420.11  2450.15  2456.05  2523.66
                             2573.57  4478.07  4480.03  4485.57  4486.13
                             4491.27  4495.84  4548.29  4568.48  4572.84
                             4578.88  4580.40  4583.45  4589.04  4589.80
                             4595.08  4616.35  4772.82  5177.30  5203.37
                             5287.71  5297.77  5413.19  5576.72  5687.07
                             5767.22  5812.52
 
 Zero-point correction=                           0.398131 (Hartree/Particle)
 Thermal correction to Energy=                    0.427084
 Thermal correction to Enthalpy=                  0.428028
 Thermal correction to Gibbs Free Energy=         0.335874
 Sum of electronic and zero-point Energies=          -3057.565262
 Sum of electronic and thermal Energies=             -3057.536309
 Sum of electronic and thermal Enthalpies=           -3057.535365
 Sum of electronic and thermal Free Energies=        -3057.627519
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  267.999            100.207            193.956
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.705
 Vibrational            266.222             94.245            114.271
 Vibration     1          0.593              1.986              7.350
 Vibration     2          0.593              1.985              6.455
 Vibration     3          0.594              1.981              5.177
 Vibration     4          0.595              1.978              4.846
 Vibration     5          0.596              1.975              4.604
 Vibration     6          0.597              1.973              4.465
 Vibration     7          0.597              1.973              4.439
 Vibration     8          0.598              1.969              4.194
 Vibration     9          0.599              1.967              4.074
 Vibration    10          0.599              1.964              3.951
 Vibration    11          0.603              1.951              3.517
 Vibration    12          0.604              1.948              3.433
 Vibration    13          0.607              1.940              3.236
 Vibration    14          0.612              1.924              2.952
 Vibration    15          0.615              1.914              2.814
 Vibration    16          0.618              1.902              2.670
 Vibration    17          0.626              1.878              2.421
 Vibration    18          0.627              1.873              2.376
 Vibration    19          0.633              1.855              2.238
 Vibration    20          0.639              1.838              2.118
 Vibration    21          0.643              1.825              2.040
 Vibration    22          0.645              1.818              2.001
 Vibration    23          0.646              1.814              1.980
 Vibration    24          0.654              1.790              1.852
 Vibration    25          0.655              1.788              1.842
 Vibration    26          0.660              1.771              1.768
 Vibration    27          0.660              1.770              1.762
 Vibration    28          0.665              1.754              1.696
 Vibration    29          0.668              1.748              1.669
 Vibration    30          0.672              1.735              1.621
 Vibration    31          0.684              1.699              1.496
 Vibration    32          0.700              1.652              1.356
 Vibration    33          0.714              1.613              1.253
 Vibration    34          0.737              1.548              1.109
 Vibration    35          0.744              1.528              1.068
 Vibration    36          0.759              1.488              0.993
 Vibration    37          0.769              1.462              0.948
 Vibration    38          0.770              1.459              0.943
 Vibration    39          0.777              1.440              0.914
 Vibration    40          0.813              1.350              0.781
 Vibration    41          0.822              1.329              0.754
 Vibration    42          0.830              1.309              0.728
 Vibration    43          0.903              1.145              0.549
 Vibration    44          0.917              1.115              0.521
 Vibration    45          0.930              1.088              0.497
 Vibration    46          0.965              1.018              0.439
 Vibration    47          0.967              1.014              0.436
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.323028-154       -154.490760       -355.728122
 Total V=0       0.432846D+29         28.636333         65.937594
 Vib (Bot)       0.678623-170       -170.168372       -391.827156
 Vib (Bot)    1  0.148573D+02          1.171941          2.698494
 Vib (Bot)    2  0.946151D+01          0.975960          2.247232
 Vib (Bot)    3  0.496185D+01          0.695644          1.601779
 Vib (Bot)    4  0.419498D+01          0.622730          1.433888
 Vib (Bot)    5  0.370924D+01          0.569284          1.310826
 Vib (Bot)    6  0.345620D+01          0.538599          1.240169
 Vib (Bot)    7  0.341008D+01          0.532765          1.226736
 Vib (Bot)    8  0.300883D+01          0.478397          1.101550
 Vib (Bot)    9  0.282826D+01          0.451519          1.039662
 Vib (Bot)   10  0.265518D+01          0.424094          0.976512
 Vib (Bot)   11  0.212078D+01          0.326495          0.751783
 Vib (Bot)   12  0.202967D+01          0.307425          0.707872
 Vib (Bot)   13  0.182970D+01          0.262380          0.604151
 Vib (Bot)   14  0.157353D+01          0.196874          0.453319
 Vib (Bot)   15  0.146028D+01          0.164437          0.378631
 Vib (Bot)   16  0.135011D+01          0.130368          0.300184
 Vib (Bot)   17  0.117607D+01          0.070433          0.162178
 Vib (Bot)   18  0.114607D+01          0.059213          0.136342
 Vib (Bot)   19  0.105941D+01          0.025063          0.057710
 Vib (Bot)   20  0.988259D+00         -0.005129         -0.011811
 Vib (Bot)   21  0.943687D+00         -0.025172         -0.057961
 Vib (Bot)   22  0.921765D+00         -0.035380         -0.081465
 Vib (Bot)   23  0.910472D+00         -0.040734         -0.093793
 Vib (Bot)   24  0.842066D+00         -0.074654         -0.171896
 Vib (Bot)   25  0.836867D+00         -0.077343         -0.178090
 Vib (Bot)   26  0.799234D+00         -0.097326         -0.224102
 Vib (Bot)   27  0.796158D+00         -0.099001         -0.227958
 Vib (Bot)   28  0.763451D+00         -0.117219         -0.269907
 Vib (Bot)   29  0.750716D+00         -0.124525         -0.286728
 Vib (Bot)   30  0.727460D+00         -0.138191         -0.318196
 Vib (Bot)   31  0.669329D+00         -0.174360         -0.401480
 Vib (Bot)   32  0.607181D+00         -0.216682         -0.498929
 Vib (Bot)   33  0.563072D+00         -0.249436         -0.574348
 Vib (Bot)   34  0.503893D+00         -0.297661         -0.685391
 Vib (Bot)   35  0.487477D+00         -0.312046         -0.718511
 Vib (Bot)   36  0.457555D+00         -0.339557         -0.781859
 Vib (Bot)   37  0.440035D+00         -0.356513         -0.820901
 Vib (Bot)   38  0.438001D+00         -0.358525         -0.825534
 Vib (Bot)   39  0.426470D+00         -0.370112         -0.852214
 Vib (Bot)   40  0.375542D+00         -0.425342         -0.979385
 Vib (Bot)   41  0.365134D+00         -0.437548         -1.007492
 Vib (Bot)   42  0.355272D+00         -0.449438         -1.034870
 Vib (Bot)   43  0.287133D+00         -0.541917         -1.247809
 Vib (Bot)   44  0.276522D+00         -0.558270         -1.285465
 Vib (Bot)   45  0.267269D+00         -0.573051         -1.319500
 Vib (Bot)   46  0.244514D+00         -0.611696         -1.408482
 Vib (Bot)   47  0.243387D+00         -0.613703         -1.413102
 Vib (V=0)       0.909331D+13         12.958722         29.838560
 Vib (V=0)    1  0.153658D+02          1.186554          2.732141
 Vib (V=0)    2  0.997471D+01          0.998900          2.300053
 Vib (V=0)    3  0.548698D+01          0.739333          1.702378
 Vib (V=0)    4  0.472467D+01          0.674372          1.552798
 Vib (V=0)    5  0.424278D+01          0.627651          1.445220
 Vib (V=0)    6  0.399218D+01          0.601210          1.384337
 Vib (V=0)    7  0.394654D+01          0.596217          1.372839
 Vib (V=0)    8  0.355009D+01          0.550239          1.266972
 Vib (V=0)    9  0.337212D+01          0.527903          1.215541
 Vib (V=0)   10  0.320185D+01          0.505400          1.163728
 Vib (V=0)   11  0.267892D+01          0.427960          0.985414
 Vib (V=0)   12  0.259035D+01          0.413358          0.951792
 Vib (V=0)   13  0.239679D+01          0.379629          0.874129
 Vib (V=0)   14  0.215106D+01          0.332652          0.765959
 Vib (V=0)   15  0.204351D+01          0.310377          0.714670
 Vib (V=0)   16  0.193972D+01          0.287739          0.662543
 Vib (V=0)   17  0.177794D+01          0.249918          0.575457
 Vib (V=0)   18  0.175039D+01          0.243136          0.559841
 Vib (V=0)   19  0.167147D+01          0.223099          0.513704
 Vib (V=0)   20  0.160754D+01          0.206163          0.474708
 Vib (V=0)   21  0.156796D+01          0.195336          0.449777
 Vib (V=0)   22  0.154864D+01          0.189951          0.437379
 Vib (V=0)   23  0.153873D+01          0.187162          0.430957
 Vib (V=0)   24  0.147932D+01          0.170063          0.391585
 Vib (V=0)   25  0.147486D+01          0.168750          0.388561
 Vib (V=0)   26  0.144275D+01          0.159191          0.366550
 Vib (V=0)   27  0.144014D+01          0.158405          0.364742
 Vib (V=0)   28  0.141261D+01          0.150022          0.345439
 Vib (V=0)   29  0.140198D+01          0.146743          0.337888
 Vib (V=0)   30  0.138272D+01          0.140735          0.324054
 Vib (V=0)   31  0.133546D+01          0.125632          0.289279
 Vib (V=0)   32  0.128655D+01          0.109428          0.251968
 Vib (V=0)   33  0.125303D+01          0.097960          0.225562
 Vib (V=0)   34  0.120987D+01          0.082737          0.190509
 Vib (V=0)   35  0.119831D+01          0.078568          0.180911
 Vib (V=0)   36  0.117776D+01          0.071056          0.163613
 Vib (V=0)   37  0.116606D+01          0.066719          0.153627
 Vib (V=0)   38  0.116471D+01          0.066219          0.152476
 Vib (V=0)   39  0.115717D+01          0.063398          0.145980
 Vib (V=0)   40  0.112533D+01          0.051278          0.118072
 Vib (V=0)   41  0.111913D+01          0.048881          0.112552
 Vib (V=0)   42  0.111337D+01          0.046638          0.107388
 Vib (V=0)   43  0.107658D+01          0.032047          0.073790
 Vib (V=0)   44  0.107137D+01          0.029940          0.068939
 Vib (V=0)   45  0.106695D+01          0.028144          0.064804
 Vib (V=0)   46  0.105659D+01          0.023905          0.055042
 Vib (V=0)   47  0.105609D+01          0.023701          0.054574
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.857466D+07          6.933217         15.964322
 
                                                       Val_RR_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
  4433333333333333333333333111111111111111111111111111111111111111111111                                                             
  009876665321111111111111177776655555555554444444444333322222111111000099999988777666665554444443333322222222222211111111           
  40576871910998887762211118500876655544332886644221095408643398654092109774328577595300764765100976318655443311108775331097766654421
  08362257879406428515288429473267051053309337362215914527296348251870178537077260770187418345454233216695655475029610902178391069224
 
  XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
  XX XX    X               XXXXXXX      X             X         X          XX      X   X              X  X                           
  X  XX    X               XX    X                    X         X                  X   X              X                              
     XX    X               XX                                   X                      X                                             
      X    X               XX                                                                                                        
      X    X               XX                                                                                                        
      X    X                X                                                                                                        
      X    X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                X                                                                                                        
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000002    0.000001745    0.000001855
      2        6          -0.000000168   -0.000000023    0.000001161
      3        6          -0.000000077    0.000001127    0.000002413
      4        1          -0.000000359    0.000001544    0.000004059
      5        1          -0.000000215    0.000000703    0.000002533
      6        1           0.000000104    0.000002839    0.000001907
      7        6          -0.000000157   -0.000000319   -0.000001233
      8        1           0.000000637   -0.000001839   -0.000001518
      9        1           0.000000403    0.000001156   -0.000001865
     10        1          -0.000000074   -0.000001272   -0.000000951
     11        6           0.000001120    0.000001469   -0.000000650
     12        8           0.000000167    0.000002818   -0.000001648
     13        7           0.000000188   -0.000000777    0.000001594
     14        1          -0.000000909   -0.000002515    0.000001668
     15        1          -0.000000678   -0.000001660    0.000000275
     16       29          -0.000000014    0.000000954    0.000000563
     17        1          -0.000000149    0.000000368    0.000002351
     18        1           0.000000497    0.000001568   -0.000001139
     19        1           0.000000081   -0.000000662   -0.000000778
     20        6           0.000000195    0.000000300    0.000000121
     21        6          -0.000000539   -0.000001446    0.000001164
     22        1          -0.000000917   -0.000003787    0.000001898
     23        6          -0.000000658   -0.000002587    0.000002630
     24        1          -0.000001326   -0.000003023    0.000003341
     25        8           0.000000323   -0.000000407   -0.000004376
     26        6          -0.000000355   -0.000001601   -0.000000168
     27        1          -0.000000102    0.000000910    0.000001378
     28        7          -0.000000920   -0.000001583    0.000000100
     29        6           0.000000419   -0.000000166   -0.000001696
     30        8           0.000000378    0.000001273   -0.000002664
     31        1           0.000000823    0.000000606   -0.000004962
     32        1          -0.000000842   -0.000001840    0.000003953
     33        8          -0.000001151    0.000001695    0.000001567
     34        8           0.000001478    0.000001013   -0.000007050
     35       17           0.000000669   -0.000002397   -0.000003775
     36        1           0.000001270    0.000002152   -0.000007283
     37        1          -0.000000309    0.000000445    0.000004438
     38        1           0.000000058    0.000004051    0.000002887
     39        1           0.000000819    0.000000066   -0.000005898
     40        1          -0.000000495   -0.000001656    0.000002160
     41        1          -0.000000692    0.000001603    0.000002774
     42        8           0.000000481    0.000003997    0.000000244
     43        1           0.000000968    0.000005071   -0.000000545
     44        1          -0.000000368   -0.000002988   -0.000001920
     45        1          -0.000000095   -0.000004003   -0.000000819
     46        1           0.000000495   -0.000002921    0.000001907
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007283 RMS     0.000002047
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon Jun 28 16:13:51 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0284\Freq\UBHandHLYP\6-311++G(d,p)\C10H26Cl1Cu1N2O6(1
 +,2)\ACF6\28-Jun-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Cis_Ne
 u_CuCl_H2O\\1,2\C,-2.8213925452,-0.9203687343,-0.0871113971\C,-4.17249
 32843,-0.6060627051,-0.7630665077\C,-5.3622390778,-1.2075591657,-0.023
 2783627\H,-5.2198838967,-2.2695253198,0.1542640293\H,-6.2568120468,-1.
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 7,1.0390465688,-1.6254160003\C,-2.499682419,-0.0961733823,1.1376588012
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 65,-1.0122907204\H,-1.5455943186,-1.660546837,-1.5034027442\H,-1.87619
 8748,-0.0933282635,-1.716283663\Cu,-0.0147667497,-0.0983734975,-0.0730
 020529\H,2.7297764909,-2.0551001416,0.6627649914\H,4.4055455485,-0.552
 0915067,1.6712338067\H,5.4362679782,-0.7128987686,0.2549738403\C,4.682
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 5126759977,0.7075673417,0.934423261\H,3.0180241268,2.4323498343,0.7850
 009619\H,4.3104561292,-3.5390184912,-0.512763496\O,-0.0660107602,-2.13
 52650377,1.2324992137\O,1.9480223471,3.7515134717,0.7667304988\Cl,-0.1
 111537669,2.2308884973,-1.3442899034\H,1.549374433,4.0635489394,1.5744
 598984\H,0.0777700037,-3.0299893074,0.9352131144\H,0.1521489738,-2.127
 0801731,2.1610479025\H,1.2234885641,3.4585861283,0.2012317587\H,-4.105
 4929013,-1.1120583715,-1.7237830908\H,-2.8381631137,-1.9470354023,0.26
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 4069971927,-0.301074823,-2.1663177683\H,1.4783107402,-1.758221123,-1.4
 729466751\\Version=ES64L-G09RevD.01\State=2-A\HF=-3057.9633929\S2=0.75
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 6017,0.0090019,-0.0052804,-0.0560906,0.0307878,-0.1233798,-0.1104678,-
 0.0966773,0.0523647,-0.1271342,0.0257306,0.0559623,0.0091774,-0.118775
 2,0.0323323,0.023953,2.4639492,0.4562114,-0.6119438,0.6710387,0.851262
 1,0.3053421,-0.3272479,0.3070192,1.499758,-1.9805965,-0.3730075,0.3511
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 THE MEEK SHALL INHERIT THE EARTH.
 (THE REST OF US WILL ESCAPE TO THE STARS)
 Job cpu time:       4 days 10 hours 32 minutes 34.0 seconds.
 File lengths (MBytes):  RWF=   3999 Int=      0 D2E=      0 Chk=     65 Scr=      2
 Normal termination of Gaussian 09 at Mon Jun 28 16:15:21 2021.
